N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C21H22ClF2N7O — CID 164535283

About N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164535283) has the molecular formula C21H22ClF2N7O and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 164535283
• Molecular Formula: C21H22ClF2N7O
• Molecular Weight: 461.90 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Nc1ncccc1CNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12
• InChI: InChI=1S/C21H22ClF2N7O/c22-17-15(24)16-14(9-27-17)19(28-8-12-3-1-5-26-18(12)25)30-20(29-16)32-11-21-4-2-6-31(21)10-13(23)7-21/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,25,26)(H,28,29,30)/t13-,21+/m1/s1
• InChIKey: CJZCZHFAIDWQOJ-ASSNKEHSSA-N
• XLogP: 3.36
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.90
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 164535283) is N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is Nc1ncccc1CNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12.

What is the InChIKey of N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is CJZCZHFAIDWQOJ-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H22ClF2N7O/c22-17-15(24)16-14(9-27-17)19(28-8-12-3-1-5-26-18(12)25)30-20(29-16)32-11-21-4-2-6-31(21)10-13(23)7-21/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,25,26)(H,28,29,30)/t13-,21+/m1/s1.

What are the key properties of N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 461.90 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-3-pyridinyl)methyl]-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164535283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).