6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine

C29H43ClN4O2 — CID 58127214

About 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine

6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 58127214) has the molecular formula C29H43ClN4O2 and a molecular weight of 515.14 g/mol. Its IUPAC name is 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
• PubChem CID: 58127214
• Molecular Formula: C29H43ClN4O2
• Molecular Weight: 515.14 g/mol
• Exact Mass: 514.31
• IUPAC Name: 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
• SMILES: COC[C@@H](C)NC1CCC(Cc2cc(-c3cccc(NCC4CCOC(C)(C)C4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C29H43ClN4O2/c1-20(19-35-4)33-23-10-8-21(9-11-23)14-24-15-25(26(30)18-31-24)27-6-5-7-28(34-27)32-17-22-12-13-36-29(2,3)16-22/h5-7,15,18,20-23,33H,8-14,16-17,19H2,1-4H3,(H,32,34)/t20-,21?,22?,23?/m1/s1
• InChIKey: HSMMZCFVJBLHQT-DDASEGNLSA-N
• XLogP: 6.14
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.14
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?

The IUPAC name of 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine (CID 58127214) is 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine.

What is the SMILES notation for 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?

The canonical SMILES for 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine is COC[C@@H](C)NC1CCC(Cc2cc(-c3cccc(NCC4CCOC(C)(C)C4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?

The InChIKey is HSMMZCFVJBLHQT-DDASEGNLSA-N. The full InChI is InChI=1S/C29H43ClN4O2/c1-20(19-35-4)33-23-10-8-21(9-11-23)14-24-15-25(26(30)18-31-24)27-6-5-7-28(34-27)32-17-22-12-13-36-29(2,3)16-22/h5-7,15,18,20-23,33H,8-14,16-17,19H2,1-4H3,(H,32,34)/t20-,21?,22?,23?/m1/s1.

What are the key properties of 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine?

6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 515.14 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 58127214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).