8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

C26H31N9O4S2 — CID 174250194

About 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 174250194) has the molecular formula C26H31N9O4S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

• Compound Name: 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• PubChem CID: 174250194
• Molecular Formula: C26H31N9O4S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.19
• IUPAC Name: 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• SMILES: CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc12
• InChI: InChI=1S/C26H31N9O4S2/c1-15(2)20-10-30-26(34-12-17(24(34)27)14-40(3,36)37)21-11-29-23(8-19(20)21)32-22-6-7-28-25(33-22)16-9-31-35(13-16)41(38,39)18-4-5-18/h6-11,13,15,17-18,24H,4-5,12,14,27H2,1-3H3,(H,28,29,32,33)/t17-,24+/m1/s1
• InChIKey: BJACNEPDYBZNHO-OSPHWJPCSA-N
• XLogP: 2.26
• TPSA: 178.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The IUPAC name of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 174250194) is 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

What is the SMILES notation for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The canonical SMILES for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc12.

What is the InChIKey of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The InChIKey is BJACNEPDYBZNHO-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H31N9O4S2/c1-15(2)20-10-30-26(34-12-17(24(34)27)14-40(3,36)37)21-11-29-23(8-19(20)21)32-22-6-7-28-25(33-22)16-9-31-35(13-16)41(38,39)18-4-5-18/h6-11,13,15,17-18,24H,4-5,12,14,27H2,1-3H3,(H,28,29,32,33)/t17-,24+/m1/s1.

What are the key properties of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 597.73 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 174250194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).