5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C23H27ClN6O — CID 66571141

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C23H27ClN6O/c1-15-5-6-16(24)13-17(15)21-18(14-20(28-21)19-7-8-27-23(25)29-19)22(31)26-9-12-30-10-3-2-4-11-30/h5-8,13-14,28H,2-4,9-12H2,1H3,(H,26,31)(H2,25,27,29)
InChIKeyIKOXHEDMAJQABQ-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.90
Rot. Bonds6

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 66571141) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID66571141
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C23H27ClN6O/c1-15-5-6-16(24)13-17(15)21-18(14-20(28-21)19-7-8-27-23(25)29-19)22(31)26-9-12-30-10-3-2-4-11-30/h5-8,13-14,28H,2-4,9-12H2,1H3,(H,26,31)(H2,25,27,29)
InChIKeyIKOXHEDMAJQABQ-UHFFFAOYSA-N
XLogP3.90
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 66571141) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is IKOXHEDMAJQABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-15-5-6-16(24)13-17(15)21-18(14-20(28-21)19-7-8-27-23(25)29-19)22(31)26-9-12-30-10-3-2-4-11-30/h5-8,13-14,28H,2-4,9-12H2,1H3,(H,26,31)(H2,25,27,29).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).