5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

C34H37ClN8O — CID 71498397

IUPAC5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C34H37ClN8O/c1-22-3-8-25(35)19-28(22)32-29(33(36)44)20-30(39-32)31-24(21-38-34(37)40-31)7-4-23-5-9-26(10-6-23)42-13-11-27(12-14-42)43-17-15-41(2)16-18-43/h3,5-6,8-10,19-21,27,39H,11-18H2,1-2H3,(H2,36,44)(H2,37,38,40)
InChIKeyIBUJLWZJGISWIT-UHFFFAOYSA-N
MW609.18 g/mol
LogP4.40
Rot. Bonds5

About 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498397) has the molecular formula C34H37ClN8O and a molecular weight of 609.18 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498397
Molecular FormulaC34H37ClN8O
Molecular Weight609.18 g/mol
Exact Mass608.28
IUPAC Name5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C34H37ClN8O/c1-22-3-8-25(35)19-28(22)32-29(33(36)44)20-30(39-32)31-24(21-38-34(37)40-31)7-4-23-5-9-26(10-6-23)42-13-11-27(12-14-42)43-17-15-41(2)16-18-43/h3,5-6,8-10,19-21,27,39H,11-18H2,1-2H3,(H2,36,44)(H2,37,38,40)
InChIKeyIBUJLWZJGISWIT-UHFFFAOYSA-N
XLogP4.40
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.18
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498397) is 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is IBUJLWZJGISWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN8O/c1-22-3-8-25(35)19-28(22)32-29(33(36)44)20-30(39-32)31-24(21-38-34(37)40-31)7-4-23-5-9-26(10-6-23)42-13-11-27(12-14-42)43-17-15-41(2)16-18-43/h3,5-6,8-10,19-21,27,39H,11-18H2,1-2H3,(H2,36,44)(H2,37,38,40).
What are the key properties of 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 609.18 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).