6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine

C25H34ClFN4O — CID 161400001

About 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine

6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine (PubChem CID 161400001) has the molecular formula C25H34ClFN4O and a molecular weight of 461.03 g/mol. Its IUPAC name is 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine
• PubChem CID: 161400001
• Molecular Formula: C25H34ClFN4O
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.24
• IUPAC Name: 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine
• SMILES: COC[C@H](C)NC1CCC(Cc2cc(-c3cc(NCC4CC4)cnc3Cl)c(F)cn2)CC1
• InChI: InChI=1S/C25H34ClFN4O/c1-16(15-32-2)31-19-7-5-17(6-8-19)9-20-10-22(24(27)14-29-20)23-11-21(13-30-25(23)26)28-12-18-3-4-18/h10-11,13-14,16-19,28,31H,3-9,12,15H2,1-2H3/t16-,17?,19?/m0/s1
• InChIKey: VUCMYLXIKWXIIA-MUYFXNHWSA-N
• XLogP: 5.48
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine?

The IUPAC name of 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine (CID 161400001) is 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine.

What is the SMILES notation for 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine?

The canonical SMILES for 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine is COC[C@H](C)NC1CCC(Cc2cc(-c3cc(NCC4CC4)cnc3Cl)c(F)cn2)CC1.

What is the InChIKey of 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine?

The InChIKey is VUCMYLXIKWXIIA-MUYFXNHWSA-N. The full InChI is InChI=1S/C25H34ClFN4O/c1-16(15-32-2)31-19-7-5-17(6-8-19)9-20-10-22(24(27)14-29-20)23-11-21(13-30-25(23)26)28-12-18-3-4-18/h10-11,13-14,16-19,28,31H,3-9,12,15H2,1-2H3/t16-,17?,19?/m0/s1.

What are the key properties of 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine?

6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine has a molecular weight of 461.03 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(cyclopropylmethyl)-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyridin-3-amine is sourced from PubChem (CID 161400001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).