trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C29H28ClN7O2 — CID 165131489

About trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165131489) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 165131489
• Molecular Formula: C29H28ClN7O2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.20
• IUPAC Name: trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCCC4=O)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C29H28ClN7O2/c30-20-4-1-3-18(9-20)22-11-23(22)29(39)35-26-12-25(32-16-33-26)31-13-21-15-36-14-19(17-6-7-17)10-24(28(36)34-21)37-8-2-5-27(37)38/h1,3-4,9-10,12,14-17,22-23H,2,5-8,11,13H2,(H2,31,32,33,35,39)/t22-,23+/m1/s1
• InChIKey: ZMSVKVKYGLQKEN-PKTZIBPZSA-N
• XLogP: 5.14
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165131489) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCCC4=O)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The InChIKey is ZMSVKVKYGLQKEN-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c30-20-4-1-3-18(9-20)22-11-23(22)29(39)35-26-12-25(32-16-33-26)31-13-21-15-36-14-19(17-6-7-17)10-24(28(36)34-21)37-8-2-5-27(37)38/h1,3-4,9-10,12,14-17,22-23H,2,5-8,11,13H2,(H2,31,32,33,35,39)/t22-,23+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165131489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).