N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

C24H23ClN6O — CID 86296948

IUPACN-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCNc1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)cn3c2)cc1
InChIInChI=1S/C24H23ClN6O/c1-26-18-6-4-16(5-7-18)17-13-27-23-29-22(15-31(23)14-17)20-12-19(8-9-21(20)25)28-24(32)30-10-2-3-11-30/h4-9,12-15,26H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyKBJFNLFWNFXZCQ-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.39
Rot. Bonds4

About N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 86296948) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID86296948
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC NameN-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCNc1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)cn3c2)cc1
InChIInChI=1S/C24H23ClN6O/c1-26-18-6-4-16(5-7-18)17-13-27-23-29-22(15-31(23)14-17)20-12-19(8-9-21(20)25)28-24(32)30-10-2-3-11-30/h4-9,12-15,26H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyKBJFNLFWNFXZCQ-UHFFFAOYSA-N
XLogP5.39
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 86296948) is N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is CNc1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)cn3c2)cc1.
What is the InChIKey of N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KBJFNLFWNFXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-26-18-6-4-16(5-7-18)17-13-27-23-29-22(15-31(23)14-17)20-12-19(8-9-21(20)25)28-24(32)30-10-2-3-11-30/h4-9,12-15,26H,2-3,10-11H2,1H3,(H,28,32).
What are the key properties of N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-[4-(methylamino)phenyl]imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86296948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).