4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide

C51H63N13O5 — CID 158224059

IUPAC4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C28H33N7O3.C23H30N6O2/c1-17(2)30-27(37)18-4-6-19(7-5-18)31-26-22-10-13-29-25(22)33-28(34-26)32-23-9-8-20(16-24(23)38-3)35-14-11-21(36)12-15-35;1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h4-10,13,16-17,21,36H,11-12,14-15H2,1-3H3,(H,30,37)(H3,29,31,32,33,34);7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
InChIKeyGDOXYCWIDUEDLX-UHFFFAOYSA-N
MW938.15 g/mol
LogP8.84
Rot. Bonds14

About 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide

4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 158224059) has the molecular formula C51H63N13O5 and a molecular weight of 938.15 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
PubChem CID158224059
Molecular FormulaC51H63N13O5
Molecular Weight938.15 g/mol
Exact Mass937.51
IUPAC Name4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C28H33N7O3.C23H30N6O2/c1-17(2)30-27(37)18-4-6-19(7-5-18)31-26-22-10-13-29-25(22)33-28(34-26)32-23-9-8-20(16-24(23)38-3)35-14-11-21(36)12-15-35;1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h4-10,13,16-17,21,36H,11-12,14-15H2,1-3H3,(H,30,37)(H3,29,31,32,33,34);7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
InChIKeyGDOXYCWIDUEDLX-UHFFFAOYSA-N
XLogP8.84
TPSA214.76 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500938.15
LogP ≤ 58.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218614
2,4-difluoro-6-[(2-{[4-[4-(1-methylethyl)-1-piperazinyl]-2-(methyloxy)phenyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218616
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
4-fluoro-2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218604
2-fluoro-6-{[2-({5-fluoro-2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218608
2,3-difluoro-6-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218615
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-N-methylbenzamide
CID 25218619
N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218621
5-fluoro-N-(2-hydroxyethyl)-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218622

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide (CID 158224059) is 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is GDOXYCWIDUEDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.C23H30N6O2/c1-17(2)30-27(37)18-4-6-19(7-5-18)31-26-22-10-13-29-25(22)33-28(34-26)32-23-9-8-20(16-24(23)38-3)35-14-11-21(36)12-15-35;1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h4-10,13,16-17,21,36H,11-12,14-15H2,1-3H3,(H,30,37)(H3,29,31,32,33,34);7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?
4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 938.15 g/mol, XLogP of 8.84, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 158224059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).