6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine

C33H48ClFN4O3S — CID 123494875

About 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine

6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 123494875) has the molecular formula C33H48ClFN4O3S and a molecular weight of 635.29 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
• PubChem CID: 123494875
• Molecular Formula: C33H48ClFN4O3S
• Molecular Weight: 635.29 g/mol
• Exact Mass: 634.31
• IUPAC Name: 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
• SMILES: CC(CCCc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)C1CCC(NCC2CCS(=O)(=O)CC2)CC1
• InChI: InChI=1S/C33H48ClFN4O3S/c1-23(26-5-7-27(8-6-26)36-20-25-13-17-43(40,41)18-14-25)3-2-4-28-19-29(30(34)22-37-28)32-10-9-31(35)33(39-32)38-21-24-11-15-42-16-12-24/h9-10,19,22-27,36H,2-8,11-18,20-21H2,1H3,(H,38,39)
• InChIKey: OHFUWXFLSYJFPS-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine?

The IUPAC name of 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine (CID 123494875) is 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine.

What is the SMILES notation for 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine?

The canonical SMILES for 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine is CC(CCCc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)C1CCC(NCC2CCS(=O)(=O)CC2)CC1.

What is the InChIKey of 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine?

The InChIKey is OHFUWXFLSYJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClFN4O3S/c1-23(26-5-7-27(8-6-26)36-20-25-13-17-43(40,41)18-14-25)3-2-4-28-19-29(30(34)22-37-28)32-10-9-31(35)33(39-32)38-21-24-11-15-42-16-12-24/h9-10,19,22-27,36H,2-8,11-18,20-21H2,1H3,(H,38,39).

What are the key properties of 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine?

6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 635.29 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 123494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).