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

C30H30ClN7O2 — CID 171473406

About trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 171473406) has the molecular formula C30H30ClN7O2 and a molecular weight of 556.07 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171473406
• Molecular Formula: C30H30ClN7O2
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.21
• IUPAC Name: trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1CCN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)ncn4)nc23)C1=O
• InChI: InChI=1S/C30H30ClN7O2/c1-17-7-8-38(30(17)40)25-10-20(18-5-6-18)14-37-15-22(35-28(25)37)13-32-26-12-27(34-16-33-26)36-29(39)24-11-23(24)19-3-2-4-21(31)9-19/h2-4,9-10,12,14-18,23-24H,5-8,11,13H2,1H3,(H2,32,33,34,36,39)/t17?,23-,24+/m1/s1
• InChIKey: ACYALHDWYJKZGG-ZCWDRPESSA-N
• XLogP: 5.38
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	5.38
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-(3-methyl-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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 171473406) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-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-(3-methyl-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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is CC1CCN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)[C@H]5C[C@@H]5c5cccc(Cl)c5)ncn4)nc23)C1=O.

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

The InChIKey is ACYALHDWYJKZGG-ZCWDRPESSA-N. The full InChI is InChI=1S/C30H30ClN7O2/c1-17-7-8-38(30(17)40)25-10-20(18-5-6-18)14-37-15-22(35-28(25)37)13-32-26-12-27(34-16-33-26)36-29(39)24-11-23(24)19-3-2-4-21(31)9-19/h2-4,9-10,12,14-18,23-24H,5-8,11,13H2,1H3,(H2,32,33,34,36,39)/t17?,23-,24+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-methyl-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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 556.07 g/mol, XLogP of 5.38, 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-(3-methyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).