N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide

C39H49N9O3 — CID 166633390

IUPACN-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C39H49N9O3/c1-5-27-8-7-9-28(6-2)34(27)42-37(49)29-13-17-48(25-29)36-31-12-16-40-35(31)43-38(44-36)41-32-11-10-30(24-33(32)51-4)47-18-14-39(50,15-19-47)26-46-22-20-45(3)21-23-46/h7-13,16-17,24-25,50H,5-6,14-15,18-23,26H2,1-4H3,(H,42,49)(H2,40,41,43,44)
InChIKeyKQNVVAOOORLQLA-UHFFFAOYSA-N
MW691.88 g/mol
LogP5.46
Rot. Bonds11

About N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide

N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 166633390) has the molecular formula C39H49N9O3 and a molecular weight of 691.88 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID166633390
Molecular FormulaC39H49N9O3
Molecular Weight691.88 g/mol
Exact Mass691.40
IUPAC NameN-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C39H49N9O3/c1-5-27-8-7-9-28(6-2)34(27)42-37(49)29-13-17-48(25-29)36-31-12-16-40-35(31)43-38(44-36)41-32-11-10-30(24-33(32)51-4)47-18-14-39(50,15-19-47)26-46-22-20-45(3)21-23-46/h7-13,16-17,24-25,50H,5-6,14-15,18-23,26H2,1-4H3,(H,42,49)(H2,40,41,43,44)
InChIKeyKQNVVAOOORLQLA-UHFFFAOYSA-N
XLogP5.46
TPSA126.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 166633390) is N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is KQNVVAOOORLQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O3/c1-5-27-8-7-9-28(6-2)34(27)42-37(49)29-13-17-48(25-29)36-31-12-16-40-35(31)43-38(44-36)41-32-11-10-30(24-33(32)51-4)47-18-14-39(50,15-19-47)26-46-22-20-45(3)21-23-46/h7-13,16-17,24-25,50H,5-6,14-15,18-23,26H2,1-4H3,(H,42,49)(H2,40,41,43,44).
What are the key properties of N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 691.88 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 166633390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).