1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H27ClN6O2 — CID 134265190

About 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134265190) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 134265190
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C5CC5)ccn4)c(Cl)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H27ClN6O2/c1-2-25(36)34-13-3-4-20(16-34)26-22-10-12-32-28(30)35(22)27(33-26)19-7-8-23(21(29)14-19)37-24-15-18(9-11-31-24)17-5-6-17/h2,7-12,14-15,17,20H,1,3-6,13,16H2,(H2,30,32)
• InChIKey: YNDQYDWJWCRTPM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 134265190) is 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C5CC5)ccn4)c(Cl)c3)n3c(N)nccc23)C1.

What is the InChIKey of 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is YNDQYDWJWCRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-2-25(36)34-13-3-4-20(16-34)26-22-10-12-32-28(30)35(22)27(33-26)19-7-8-23(21(29)14-19)37-24-15-18(9-11-31-24)17-5-6-17/h2,7-12,14-15,17,20H,1,3-6,13,16H2,(H2,30,32).

What are the key properties of 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 515.02 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-3-[3-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134265190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).