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

C29H27ClN6O2 — CID 71498350

IUPAC5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(NC3CCOCC3)cc2)cc1C(N)=O
InChIInChI=1S/C29H27ClN6O2/c1-17-2-7-20(30)14-23(17)27-24(28(31)37)15-25(35-27)26-19(16-33-29(32)36-26)6-3-18-4-8-21(9-5-18)34-22-10-12-38-13-11-22/h2,4-5,7-9,14-16,22,34-35H,10-13H2,1H3,(H2,31,37)(H2,32,33,36)
InChIKeyXEMLFHSMLZIDBQ-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.77
Rot. Bonds5

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

5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498350) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498350
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(NC3CCOCC3)cc2)cc1C(N)=O
InChIInChI=1S/C29H27ClN6O2/c1-17-2-7-20(30)14-23(17)27-24(28(31)37)15-25(35-27)26-19(16-33-29(32)36-26)6-3-18-4-8-21(9-5-18)34-22-10-12-38-13-11-22/h2,4-5,7-9,14-16,22,34-35H,10-13H2,1H3,(H2,31,37)(H2,32,33,36)
InChIKeyXEMLFHSMLZIDBQ-UHFFFAOYSA-N
XLogP4.77
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.77
H-Bond Donors ≤ 54
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-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498350) is 5-[2-amino-5-[2-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[2-[4-(oxan-4-ylamino)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(NC3CCOCC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is XEMLFHSMLZIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-17-2-7-20(30)14-23(17)27-24(28(31)37)15-25(35-27)26-19(16-33-29(32)36-26)6-3-18-4-8-21(9-5-18)34-22-10-12-38-13-11-22/h2,4-5,7-9,14-16,22,34-35H,10-13H2,1H3,(H2,31,37)(H2,32,33,36).
What are the key properties of 5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 527.03 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-[4-(oxan-4-ylamino)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).