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

C27H27ClN6O4 — CID 175784658

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

formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 175784658) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 175784658
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(CO)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.O=CO
• InChI: InChI=1S/C26H25ClN6O2.CH2O2/c27-19-3-1-2-16(7-19)21-8-22(21)26(35)32-24-9-23(29-14-30-24)28-10-20-12-33-11-17(15-4-5-15)6-18(13-34)25(33)31-20;2-1-3/h1-3,6-7,9,11-12,14-15,21-22,34H,4-5,8,10,13H2,(H2,28,29,30,32,35);1H,(H,2,3)/t21-,22+;/m1./s1
• InChIKey: JUAZSSFZSKTJNK-NSLUPJTDSA-N
• XLogP: 4.20
• TPSA: 141.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 175784658) is formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

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

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

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

The InChIKey is JUAZSSFZSKTJNK-NSLUPJTDSA-N. The full InChI is InChI=1S/C26H25ClN6O2.CH2O2/c27-19-3-1-2-16(7-19)21-8-22(21)26(35)32-24-9-23(29-14-30-24)28-10-20-12-33-11-17(15-4-5-15)6-18(13-34)25(33)31-20;2-1-3/h1-3,6-7,9,11-12,14-15,21-22,34H,4-5,8,10,13H2,(H2,28,29,30,32,35);1H,(H,2,3)/t21-,22+;/m1./s1.

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

formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175784658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).