trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C29H28ClN7O2 — CID 165131927

About trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165131927) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 165131927
• Molecular Formula: C29H28ClN7O2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.20
• IUPAC Name: trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(O)c1cc(C2CC2)cn2cc(CNc3cc(NC(=O)[C@H]4C[C@@H]4c4cc(Cl)ccc4C#N)ncn3)nc12
• InChI: InChI=1S/C29H28ClN7O2/c1-29(2,39)24-7-18(16-3-4-16)13-37-14-20(35-27(24)37)12-32-25-10-26(34-15-33-25)36-28(38)23-9-22(23)21-8-19(30)6-5-17(21)11-31/h5-8,10,13-16,22-23,39H,3-4,9,12H2,1-2H3,(H2,32,33,34,36,38)/t22-,23+/m1/s1
• InChIKey: SUEXRFZITJBFQH-PKTZIBPZSA-N
• XLogP: 5.11
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165131927) is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-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-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is CC(C)(O)c1cc(C2CC2)cn2cc(CNc3cc(NC(=O)[C@H]4C[C@@H]4c4cc(Cl)ccc4C#N)ncn3)nc12.

What is the InChIKey of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The InChIKey is SUEXRFZITJBFQH-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-29(2,39)24-7-18(16-3-4-16)13-37-14-20(35-27(24)37)12-32-25-10-26(34-15-33-25)36-28(38)23-9-22(23)21-8-19(30)6-5-17(21)11-31/h5-8,10,13-16,22-23,39H,3-4,9,12H2,1-2H3,(H2,32,33,34,36,38)/t22-,23+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-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 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[[6-cyclopropyl-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165131927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).