N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C29H31F2N5O3S — CID 89485351

About N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 89485351) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 89485351
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1C1CCS(O)(O)CC1
• InChI: InChI=1S/C29H31F2N5O3S/c1-18-28(23-4-2-3-7-32-23)35-25-15-20(30)14-22(31)27(25)29(18)34-24-16-26(36-8-10-39-11-9-36)33-17-21(24)19-5-12-40(37,38)13-6-19/h2-4,7,14-17,19,37-38H,5-6,8-13H2,1H3,(H,33,34,35)
• InChIKey: KXKGMSKBSLBTTR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 103.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 89485351) is N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1C1CCS(O)(O)CC1.

What is the InChIKey of N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is KXKGMSKBSLBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-18-28(23-4-2-3-7-32-23)35-25-15-20(30)14-22(31)27(25)29(18)34-24-16-26(36-8-10-39-11-9-36)33-17-21(24)19-5-12-40(37,38)13-6-19/h2-4,7,14-17,19,37-38H,5-6,8-13H2,1H3,(H,33,34,35).

What are the key properties of N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 567.66 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,1-dihydroxythian-4-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 89485351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).