N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

C26H35FN8O2S — CID 156549920

IUPACN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILES[H]N=S(C)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C26H35FN8O2S/c1-16(2)19-10-31-25(35-12-17(13-35)15-38(4,28)36)20-11-30-24(9-18(19)20)32-23-5-7-29-26(33-23)34-8-6-22(37-3)21(27)14-34/h5,7,9-11,16-17,21-22,28H,6,8,12-15H2,1-4H3,(H,29,30,32,33)/t21-,22+,38?/m1/s1
InChIKeyXGZWMSUHQNQTFP-SFJFYYBKSA-N
MW542.69 g/mol
LogP3.96
Rot. Bonds8

About N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 156549920) has the molecular formula C26H35FN8O2S and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

Compound NameN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
PubChem CID156549920
Molecular FormulaC26H35FN8O2S
Molecular Weight542.69 g/mol
Exact Mass542.26
IUPAC NameN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILES[H]N=S(C)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C26H35FN8O2S/c1-16(2)19-10-31-25(35-12-17(13-35)15-38(4,28)36)20-11-30-24(9-18(19)20)32-23-5-7-29-26(33-23)34-8-6-22(37-3)21(27)14-34/h5,7,9-11,16-17,21-22,28H,6,8,12-15H2,1-4H3,(H,29,30,32,33)/t21-,22+,38?/m1/s1
InChIKeyXGZWMSUHQNQTFP-SFJFYYBKSA-N
XLogP3.96
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 156549920) is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.
What is the SMILES notation for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The canonical SMILES for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is [H]N=S(C)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](F)C5)n4)ncc23)C1.
What is the InChIKey of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The InChIKey is XGZWMSUHQNQTFP-SFJFYYBKSA-N. The full InChI is InChI=1S/C26H35FN8O2S/c1-16(2)19-10-31-25(35-12-17(13-35)15-38(4,28)36)20-11-30-24(9-18(19)20)32-23-5-7-29-26(33-23)34-8-6-22(37-3)21(27)14-34/h5,7,9-11,16-17,21-22,28H,6,8,12-15H2,1-4H3,(H,29,30,32,33)/t21-,22+,38?/m1/s1.
What are the key properties of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 542.69 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 156549920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).