2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane

C69H84N14O4 — CID 158206006

IUPAC2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane
SMILESC.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3n[nH]c(CCC(C)=O)c3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3nc[nH]c3c2)ncn1.O=C(Cc1cccc2c1C=NC2)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C24H29N5O2.C24H28N4O.C20H23N5O.CH4/c1-3-10-29(14-17-5-6-17)24-13-22(25-15-26-24)23(31)12-18-7-9-21-19(11-18)20(27-28-21)8-4-16(2)30;29-23(11-18-5-4-6-19-13-25-14-21(18)19)22-12-24(27-16-26-22)28(15-17-9-10-17)20-7-2-1-3-8-20;1-2-7-25(11-14-3-4-14)20-10-18(23-13-24-20)19(26)9-15-5-6-16-17(8-15)22-12-21-16;/h7,9,11,13,15,17H,3-6,8,10,12,14H2,1-2H3,(H,27,28);4-6,12,14,16-17,20H,1-3,7-11,13,15H2;5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,21,22);1H4
InChIKeyGBMSHARCSQRCTG-UHFFFAOYSA-N
MW1173.52 g/mol
LogP12.35
Rot. Bonds26

About 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane

2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane (PubChem CID 158206006) has the molecular formula C69H84N14O4 and a molecular weight of 1173.52 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane
PubChem CID158206006
Molecular FormulaC69H84N14O4
Molecular Weight1173.52 g/mol
Exact Mass1172.68
IUPAC Name2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane
SMILESC.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3n[nH]c(CCC(C)=O)c3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3nc[nH]c3c2)ncn1.O=C(Cc1cccc2c1C=NC2)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C24H29N5O2.C24H28N4O.C20H23N5O.CH4/c1-3-10-29(14-17-5-6-17)24-13-22(25-15-26-24)23(31)12-18-7-9-21-19(11-18)20(27-28-21)8-4-16(2)30;29-23(11-18-5-4-6-19-13-25-14-21(18)19)22-12-24(27-16-26-22)28(15-17-9-10-17)20-7-2-1-3-8-20;1-2-7-25(11-14-3-4-14)20-10-18(23-13-24-20)19(26)9-15-5-6-16-17(8-15)22-12-21-16;/h7,9,11,13,15,17H,3-6,8,10,12,14H2,1-2H3,(H,27,28);4-6,12,14,16-17,20H,1-3,7-11,13,15H2;5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,21,22);1H4
InChIKeyGBMSHARCSQRCTG-UHFFFAOYSA-N
XLogP12.35
TPSA225.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.52
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PROTAC CDK2/9 Degrader-1
CID 145925673
2-(5-isoquinolin-4-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-N-(2-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 136068703
N-[4-[[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156012504
N-[4-[[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156013966
N-[4-[[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156016225
N-[4-[[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156020883
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-(cyclopropylamino) pyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643390
US11084800, Cpd No. 451
CID 135317899
US11084800, Cpd No. 460
CID 135319044
(1R,22R,25S)-16-acetyl-N-(6-cyclopropyl-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 169551450
US20240025884, Example 426
CID 170672791
US20240025884, Example 423
CID 170672808

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane (CID 158206006) is 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane is C.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3n[nH]c(CCC(C)=O)c3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3nc[nH]c3c2)ncn1.O=C(Cc1cccc2c1C=NC2)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane?
The InChIKey is GBMSHARCSQRCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.C24H28N4O.C20H23N5O.CH4/c1-3-10-29(14-17-5-6-17)24-13-22(25-15-26-24)23(31)12-18-7-9-21-19(11-18)20(27-28-21)8-4-16(2)30;29-23(11-18-5-4-6-19-13-25-14-21(18)19)22-12-24(27-16-26-22)28(15-17-9-10-17)20-7-2-1-3-8-20;1-2-7-25(11-14-3-4-14)20-10-18(23-13-24-20)19(26)9-15-5-6-16-17(8-15)22-12-21-16;/h7,9,11,13,15,17H,3-6,8,10,12,14H2,1-2H3,(H,27,28);4-6,12,14,16-17,20H,1-3,7-11,13,15H2;5-6,8,10,12-14H,2-4,7,9,11H2,1H3,(H,21,22);1H4.
What are the key properties of 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane?
2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane has a molecular weight of 1173.52 g/mol, XLogP of 12.35, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]ethanone;1-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-(1H-isoindol-4-yl)ethanone;4-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]butan-2-one;methane is sourced from PubChem (CID 158206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).