(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H15ClF2N6S — CID 130435069

About (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 130435069) has the molecular formula C19H15ClF2N6S and a molecular weight of 432.89 g/mol. Its IUPAC name is (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 130435069
• Molecular Formula: C19H15ClF2N6S
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.07
• IUPAC Name: (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: C[C@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)N=C(N)SC2C[C@H]21
• InChI: InChI=1S/C19H15ClF2N6S/c1-19(10-5-14(10)29-18(23)28-19)11-3-9(4-12(21)15(11)22)27-17-16-13(25-7-26-17)2-8(20)6-24-16/h2-4,6-7,10,14H,5H2,1H3,(H2,23,28)(H,25,26,27)/t10-,14?,19+/m1/s1
• InChIKey: MIQHTGJZJDOCCP-WOYUUZFVSA-N
• XLogP: 4.37
• TPSA: 89.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 130435069) is (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@]1(c2cc(Nc3ncnc4cc(Cl)cnc34)cc(F)c2F)N=C(N)SC2C[C@H]21.

What is the InChIKey of (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is MIQHTGJZJDOCCP-WOYUUZFVSA-N. The full InChI is InChI=1S/C19H15ClF2N6S/c1-19(10-5-14(10)29-18(23)28-19)11-3-9(4-12(21)15(11)22)27-17-16-13(25-7-26-17)2-8(20)6-24-16/h2-4,6-7,10,14H,5H2,1H3,(H2,23,28)(H,25,26,27)/t10-,14?,19+/m1/s1.

What are the key properties of (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 432.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 130435069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).