N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide

C60H74FN11O5 — CID 87588875

IUPACN-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C(C)C)cc1OCc1cnc(-c2c(C)cccc2C)nc1N1CCN(C(NC(=O)c2ccc(F)c(-c3nc(C)c(COc4cc(C(C)C)ccc4C)c(N4CCN(CC(N)=O)[C@H](C)C4)n3)c2)C(N)=O)[C@H](C)C1
InChIInChI=1S/C60H74FN11O5/c1-34(2)43-17-15-36(5)50(26-43)76-32-46-28-64-56(53-38(7)13-12-14-39(53)8)67-57(46)70-23-24-72(41(10)30-70)59(54(63)74)68-60(75)45-19-20-49(61)47(25-45)55-65-42(11)48(33-77-51-27-44(35(3)4)18-16-37(51)6)58(66-55)71-22-21-69(31-52(62)73)40(9)29-71/h12-20,25-28,34-35,40-41,59H,21-24,29-33H2,1-11H3,(H2,62,73)(H2,63,74)(H,68,75)/t40-,41-,59?/m1/s1
InChIKeyOLQSBKCKGYIOME-SNHDUSQXSA-N
MW1048.32 g/mol
LogP8.43
Rot. Bonds18

About N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide

N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 87588875) has the molecular formula C60H74FN11O5 and a molecular weight of 1048.32 g/mol. Its IUPAC name is N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID87588875
Molecular FormulaC60H74FN11O5
Molecular Weight1048.32 g/mol
Exact Mass1047.59
IUPAC NameN-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C(C)C)cc1OCc1cnc(-c2c(C)cccc2C)nc1N1CCN(C(NC(=O)c2ccc(F)c(-c3nc(C)c(COc4cc(C(C)C)ccc4C)c(N4CCN(CC(N)=O)[C@H](C)C4)n3)c2)C(N)=O)[C@H](C)C1
InChIInChI=1S/C60H74FN11O5/c1-34(2)43-17-15-36(5)50(26-43)76-32-46-28-64-56(53-38(7)13-12-14-39(53)8)67-57(46)70-23-24-72(41(10)30-70)59(54(63)74)68-60(75)45-19-20-49(61)47(25-45)55-65-42(11)48(33-77-51-27-44(35(3)4)18-16-37(51)6)58(66-55)71-22-21-69(31-52(62)73)40(9)29-71/h12-20,25-28,34-35,40-41,59H,21-24,29-33H2,1-11H3,(H2,62,73)(H2,63,74)(H,68,75)/t40-,41-,59?/m1/s1
InChIKeyOLQSBKCKGYIOME-SNHDUSQXSA-N
XLogP8.43
TPSA198.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.32
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide
CID 145351735
7-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280849
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 58072550
7-[5-Fluoro-2-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280540
(1-Methoxynaphthalen-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098989
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 168299247
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 134827876
4-[2-[4-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644044
4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 171063675
Cdk9/parp-IN-1
CID 173640859
4-[[4-fluoro-3-[4-[[2-[[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530352
4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530359

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide (CID 87588875) is N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide is Cc1ccc(C(C)C)cc1OCc1cnc(-c2c(C)cccc2C)nc1N1CCN(C(NC(=O)c2ccc(F)c(-c3nc(C)c(COc4cc(C(C)C)ccc4C)c(N4CCN(CC(N)=O)[C@H](C)C4)n3)c2)C(N)=O)[C@H](C)C1.
What is the InChIKey of N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is OLQSBKCKGYIOME-SNHDUSQXSA-N. The full InChI is InChI=1S/C60H74FN11O5/c1-34(2)43-17-15-36(5)50(26-43)76-32-46-28-64-56(53-38(7)13-12-14-39(53)8)67-57(46)70-23-24-72(41(10)30-70)59(54(63)74)68-60(75)45-19-20-49(61)47(25-45)55-65-42(11)48(33-77-51-27-44(35(3)4)18-16-37(51)6)58(66-55)71-22-21-69(31-52(62)73)40(9)29-71/h12-20,25-28,34-35,40-41,59H,21-24,29-33H2,1-11H3,(H2,62,73)(H2,63,74)(H,68,75)/t40-,41-,59?/m1/s1.
What are the key properties of N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 1048.32 g/mol, XLogP of 8.43, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 87588875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).