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

C31H32ClN7O — CID 71498604

IUPAC5-[2-amino-5-[2-[4-[4-(dimethylamino)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(N(C)C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C31H32ClN7O/c1-19-4-9-22(32)16-25(19)29-26(30(33)40)17-27(36-29)28-21(18-35-31(34)37-28)8-5-20-6-10-24(11-7-20)39-14-12-23(13-15-39)38(2)3/h4,6-7,9-11,16-18,23,36H,12-15H2,1-3H3,(H2,33,40)(H2,34,35,37)
InChIKeyHEWIFRAYPUUMHL-UHFFFAOYSA-N
MW554.10 g/mol
LogP4.71
Rot. Bonds5

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

5-[2-amino-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498604) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-[4-(dimethylamino)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-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498604
Molecular FormulaC31H32ClN7O
Molecular Weight554.10 g/mol
Exact Mass553.24
IUPAC Name5-[2-amino-5-[2-[4-[4-(dimethylamino)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(N(C)C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C31H32ClN7O/c1-19-4-9-22(32)16-25(19)29-26(30(33)40)17-27(36-29)28-21(18-35-31(34)37-28)8-5-20-6-10-24(11-7-20)39-14-12-23(13-15-39)38(2)3/h4,6-7,9-11,16-18,23,36H,12-15H2,1-3H3,(H2,33,40)(H2,34,35,37)
InChIKeyHEWIFRAYPUUMHL-UHFFFAOYSA-N
XLogP4.71
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(dimethylamino)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-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498604) is 5-[2-amino-5-[2-[4-[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(N(C)C)CC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is HEWIFRAYPUUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O/c1-19-4-9-22(32)16-25(19)29-26(30(33)40)17-27(36-29)28-21(18-35-31(34)37-28)8-5-20-6-10-24(11-7-20)39-14-12-23(13-15-39)38(2)3/h4,6-7,9-11,16-18,23,36H,12-15H2,1-3H3,(H2,33,40)(H2,34,35,37).
What are the key properties of 5-[2-amino-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 554.10 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).