6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one

C80H96Cl3N17O10 — CID 167601504

IUPAC6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCC2CC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CC2COC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CCC2CC2)c1=O
InChIInChI=1S/C27H33ClN6O3.C27H32ClN5O3.C26H31ClN6O4/c1-3-21(35)17-37-24-15-19-14-20(6-7-23(19)34(26(24)36)9-8-18-4-5-18)30-25-22(28)16-29-27(31-25)33-12-10-32(2)11-13-33;1-2-21(34)17-36-24-15-19-14-20(8-9-23(19)33(26(24)35)13-10-18-6-7-18)30-25-22(28)16-29-27(31-25)32-11-4-3-5-12-32;1-3-20(34)16-37-23-11-18-10-19(4-5-22(18)33(25(23)35)13-17-14-36-15-17)29-24-21(27)12-28-26(30-24)32-8-6-31(2)7-9-32/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,30,31);8-9,14-16,18H,2-7,10-13,17H2,1H3,(H,29,30,31);4-5,10-12,17H,3,6-9,13-16H2,1-2H3,(H,28,29,30)
InChIKeyJUKSWYZIZZPSPG-UHFFFAOYSA-N
MW1562.12 g/mol
LogP12.38
Rot. Bonds29

About 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one

6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167601504) has the molecular formula C80H96Cl3N17O10 and a molecular weight of 1562.12 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
PubChem CID167601504
Molecular FormulaC80H96Cl3N17O10
Molecular Weight1562.12 g/mol
Exact Mass1559.66
IUPAC Name6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCC2CC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CC2COC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CCC2CC2)c1=O
InChIInChI=1S/C27H33ClN6O3.C27H32ClN5O3.C26H31ClN6O4/c1-3-21(35)17-37-24-15-19-14-20(6-7-23(19)34(26(24)36)9-8-18-4-5-18)30-25-22(28)16-29-27(31-25)33-12-10-32(2)11-13-33;1-2-21(34)17-36-24-15-19-14-20(8-9-23(19)33(26(24)35)13-10-18-6-7-18)30-25-22(28)16-29-27(31-25)32-11-4-3-5-12-32;1-3-20(34)16-37-23-11-18-10-19(4-5-22(18)33(25(23)35)13-17-14-36-15-17)29-24-21(27)12-28-26(30-24)32-8-6-31(2)7-9-32/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,30,31);8-9,14-16,18H,2-7,10-13,17H2,1H3,(H,29,30,31);4-5,10-12,17H,3,6-9,13-16H2,1-2H3,(H,28,29,30)
InChIKeyJUKSWYZIZZPSPG-UHFFFAOYSA-N
XLogP12.38
TPSA283.76 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.12
LogP ≤ 512.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one with MolForge

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Related Compounds

6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-[2-(oxetan-3-yl)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-ethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(oxetan-3-yl)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-ethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167603313
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
CID 167613201
6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-cyclopropyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-cyclopropyl-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-cyclopropyl-3-(2-oxobutoxy)quinolin-2-one;ethane
CID 167560147
6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 166077383
1-butyl-6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1H-naphthalen-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167554364
6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one;bis(6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one);6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;ethane;propane
CID 167538003
2-[6-[[5-chloro-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137742
6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-[(3S)-3-ethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-(2-methoxyethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167575116

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one (CID 167601504) is 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCC2CC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CC2COC2)c1=O.CCC(=O)COc1cc2cc(Nc3nc(N4CCN(C)CC4)ncc3Cl)ccc2n(CCC2CC2)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one?
The InChIKey is JUKSWYZIZZPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3.C27H32ClN5O3.C26H31ClN6O4/c1-3-21(35)17-37-24-15-19-14-20(6-7-23(19)34(26(24)36)9-8-18-4-5-18)30-25-22(28)16-29-27(31-25)33-12-10-32(2)11-13-33;1-2-21(34)17-36-24-15-19-14-20(8-9-23(19)33(26(24)35)13-10-18-6-7-18)30-25-22(28)16-29-27(31-25)32-11-4-3-5-12-32;1-3-20(34)16-37-23-11-18-10-19(4-5-22(18)33(25(23)35)13-17-14-36-15-17)29-24-21(27)12-28-26(30-24)32-8-6-31(2)7-9-32/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,30,31);8-9,14-16,18H,2-7,10-13,17H2,1H3,(H,29,30,31);4-5,10-12,17H,3,6-9,13-16H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one?
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 1562.12 g/mol, XLogP of 12.38, 29 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167601504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).