2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide

C29H37ClN8O3 — CID 68911637

IUPAC2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C29H37ClN8O3/c1-31-28(39)22-15-19(38-10-9-21(18-38)36(2)3)5-7-24(22)33-27-23(30)17-32-29(35-27)34-25-8-6-20(16-26(25)40-4)37-11-13-41-14-12-37/h5-8,15-17,21H,9-14,18H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t21-/m0/s1
InChIKeyGUQUCLOOXRBTBR-NRFANRHFSA-N
MW581.12 g/mol
LogP3.96
Rot. Bonds9

About 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide (PubChem CID 68911637) has the molecular formula C29H37ClN8O3 and a molecular weight of 581.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
PubChem CID68911637
Molecular FormulaC29H37ClN8O3
Molecular Weight581.12 g/mol
Exact Mass580.27
IUPAC Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C29H37ClN8O3/c1-31-28(39)22-15-19(38-10-9-21(18-38)36(2)3)5-7-24(22)33-27-23(30)17-32-29(35-27)34-25-8-6-20(16-26(25)40-4)37-11-13-41-14-12-37/h5-8,15-17,21H,9-14,18H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t21-/m0/s1
InChIKeyGUQUCLOOXRBTBR-NRFANRHFSA-N
XLogP3.96
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.12
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide with MolForge

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Related Compounds

2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
CID 134345831
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507901
2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507898
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 25072546
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide (CID 68911637) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide is CNC(=O)c1cc(N2CC[C@H](N(C)C)C2)ccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide?
The InChIKey is GUQUCLOOXRBTBR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37ClN8O3/c1-31-28(39)22-15-19(38-10-9-21(18-38)36(2)3)5-7-24(22)33-27-23(30)17-32-29(35-27)34-25-8-6-20(16-26(25)40-4)37-11-13-41-14-12-37/h5-8,15-17,21H,9-14,18H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t21-/m0/s1.
What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide?
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide has a molecular weight of 581.12 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 68911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).