4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C32H43ClN6O3 — CID 77460733

About 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 77460733) has the molecular formula C32H43ClN6O3 and a molecular weight of 595.19 g/mol. Its IUPAC name is 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 77460733
• Molecular Formula: C32H43ClN6O3
• Molecular Weight: 595.19 g/mol
• Exact Mass: 594.31
• IUPAC Name: 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: N#CC1(CNc2cccc(-c3cc(NC4CCC(N(CC5CCCO5)CC5CCCO5)C4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C32H43ClN6O3/c33-28-18-35-31(17-27(28)29-6-1-7-30(38-29)36-22-32(21-34)10-14-40-15-11-32)37-23-8-9-24(16-23)39(19-25-4-2-12-41-25)20-26-5-3-13-42-26/h1,6-7,17-18,23-26H,2-5,8-16,19-20,22H2,(H,35,37)(H,36,38)
• InChIKey: GKGFXYYPTBSADD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 104.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.19
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 77460733) is 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(NC4CCC(N(CC5CCCO5)CC5CCCO5)C4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is GKGFXYYPTBSADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O3/c33-28-18-35-31(17-27(28)29-6-1-7-30(38-29)36-22-32(21-34)10-14-40-15-11-32)37-23-8-9-24(16-23)39(19-25-4-2-12-41-25)20-26-5-3-13-42-26/h1,6-7,17-18,23-26H,2-5,8-16,19-20,22H2,(H,35,37)(H,36,38).

What are the key properties of 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 595.19 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 77460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).