1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C27H37ClN6O2 — CID 172897905

About 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 172897905) has the molecular formula C27H37ClN6O2 and a molecular weight of 513.09 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
• PubChem CID: 172897905
• Molecular Formula: C27H37ClN6O2
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.27
• IUPAC Name: 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
• SMILES: [C-]#[N+]C1(CNc2cccc(-c3cc(NC4CCC(N[C@H](C)COC)CC4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C27H37ClN6O2/c1-19(17-35-3)32-20-7-9-21(10-8-20)33-26-15-22(23(28)16-30-26)24-5-4-6-25(34-24)31-18-27(29-2)11-13-36-14-12-27/h4-6,15-16,19-21,32H,7-14,17-18H2,1,3H3,(H,30,33)(H,31,34)/t19-,20?,21?/m1/s1
• InChIKey: OPMDDHBKBFCAJY-QNGMFEMESA-N
• XLogP: 5.02
• TPSA: 84.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The IUPAC name of 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 172897905) is 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is [C-]#[N+]C1(CNc2cccc(-c3cc(NC4CCC(N[C@H](C)COC)CC4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The InChIKey is OPMDDHBKBFCAJY-QNGMFEMESA-N. The full InChI is InChI=1S/C27H37ClN6O2/c1-19(17-35-3)32-20-7-9-21(10-8-20)33-26-15-22(23(28)16-30-26)24-5-4-6-25(34-24)31-18-27(29-2)11-13-36-14-12-27/h4-6,15-16,19-21,32H,7-14,17-18H2,1,3H3,(H,30,33)(H,31,34)/t19-,20?,21?/m1/s1.

What are the key properties of 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 513.09 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 172897905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).