N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide

C39H47N9O3 — CID 166630610

IUPACN-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C39H47N9O3/c1-5-26-8-7-9-27(6-2)34(26)42-37(49)29-15-19-48(25-29)36-31-12-16-40-35(31)43-39(44-36)41-32-11-10-30(24-33(32)51-4)46-17-13-28(14-18-46)38(50)47-22-20-45(3)21-23-47/h7-12,15-16,19,24-25,28H,5-6,13-14,17-18,20-23H2,1-4H3,(H,42,49)(H2,40,41,43,44)
InChIKeyPWMZNMOTNWNVDX-UHFFFAOYSA-N
MW689.87 g/mol
LogP5.87
Rot. Bonds10

About N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide

N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 166630610) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID166630610
Molecular FormulaC39H47N9O3
Molecular Weight689.87 g/mol
Exact Mass689.38
IUPAC NameN-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C39H47N9O3/c1-5-26-8-7-9-27(6-2)34(26)42-37(49)29-15-19-48(25-29)36-31-12-16-40-35(31)43-39(44-36)41-32-11-10-30(24-33(32)51-4)46-17-13-28(14-18-46)38(50)47-22-20-45(3)21-23-47/h7-12,15-16,19,24-25,28H,5-6,13-14,17-18,20-23H2,1-4H3,(H,42,49)(H2,40,41,43,44)
InChIKeyPWMZNMOTNWNVDX-UHFFFAOYSA-N
XLogP5.87
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.87
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 166630610) is N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is PWMZNMOTNWNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9O3/c1-5-26-8-7-9-27(6-2)34(26)42-37(49)29-15-19-48(25-29)36-31-12-16-40-35(31)43-39(44-36)41-32-11-10-30(24-33(32)51-4)46-17-13-28(14-18-46)38(50)47-22-20-45(3)21-23-47/h7-12,15-16,19,24-25,28H,5-6,13-14,17-18,20-23H2,1-4H3,(H,42,49)(H2,40,41,43,44).
What are the key properties of N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 689.87 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 166630610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).