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

C33H34ClN7O — CID 71498438

IUPAC5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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[C@H]3CN3CCCC3)cc2)cc1C(N)=O
InChIInChI=1S/C33H34ClN7O/c1-21-6-11-24(34)17-27(21)31-28(32(35)42)18-29(38-31)30-23(19-37-33(36)39-30)10-7-22-8-12-25(13-9-22)41-16-4-5-26(41)20-40-14-2-3-15-40/h6,8-9,11-13,17-19,26,38H,2-5,14-16,20H2,1H3,(H2,35,42)(H2,36,37,39)/t26-/m0/s1
InChIKeyMLWJFIYHMRGVON-SANMLTNESA-N
MW580.14 g/mol
LogP5.25
Rot. Bonds6

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

5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498438) has the molecular formula C33H34ClN7O and a molecular weight of 580.14 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498438
Molecular FormulaC33H34ClN7O
Molecular Weight580.14 g/mol
Exact Mass579.25
IUPAC Name5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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[C@H]3CN3CCCC3)cc2)cc1C(N)=O
InChIInChI=1S/C33H34ClN7O/c1-21-6-11-24(34)17-27(21)31-28(32(35)42)18-29(38-31)30-23(19-37-33(36)39-30)10-7-22-8-12-25(13-9-22)41-16-4-5-26(41)20-40-14-2-3-15-40/h6,8-9,11-13,17-19,26,38H,2-5,14-16,20H2,1H3,(H2,35,42)(H2,36,37,39)/t26-/m0/s1
InChIKeyMLWJFIYHMRGVON-SANMLTNESA-N
XLogP5.25
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.14
LogP ≤ 55.25
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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498438) is 5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-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[C@H]3CN3CCCC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is MLWJFIYHMRGVON-SANMLTNESA-N. The full InChI is InChI=1S/C33H34ClN7O/c1-21-6-11-24(34)17-27(21)31-28(32(35)42)18-29(38-31)30-23(19-37-33(36)39-30)10-7-22-8-12-25(13-9-22)41-16-4-5-26(41)20-40-14-2-3-15-40/h6,8-9,11-13,17-19,26,38H,2-5,14-16,20H2,1H3,(H2,35,42)(H2,36,37,39)/t26-/m0/s1.
What are the key properties of 5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 5.25, 6 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-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).