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

C27H37FN8O2S — CID 156549922

IUPAC8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILES[H]N=S(=O)(CC)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C27H37FN8O2S/c1-5-39(29,37)16-18-13-36(14-18)26-21-12-31-25(10-19(21)20(11-32-26)17(2)3)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)15-35/h6,8,10-12,17-18,22-23,29H,5,7,9,13-16H2,1-4H3,(H,30,31,33,34)/t22-,23+,39?/m0/s1
InChIKeyDVNZMQWKUGULMK-CJUNLVLCSA-N
MW556.71 g/mol
LogP4.35
Rot. Bonds9

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

8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 156549922) has the molecular formula C27H37FN8O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

Compound Name8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
PubChem CID156549922
Molecular FormulaC27H37FN8O2S
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC Name8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILES[H]N=S(=O)(CC)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C27H37FN8O2S/c1-5-39(29,37)16-18-13-36(14-18)26-21-12-31-25(10-19(21)20(11-32-26)17(2)3)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)15-35/h6,8,10-12,17-18,22-23,29H,5,7,9,13-16H2,1-4H3,(H,30,31,33,34)/t22-,23+,39?/m0/s1
InChIKeyDVNZMQWKUGULMK-CJUNLVLCSA-N
XLogP4.35
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The IUPAC name of 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 156549922) is 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.
What is the SMILES notation for 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The canonical SMILES for 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is [H]N=S(=O)(CC)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1.
What is the InChIKey of 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The InChIKey is DVNZMQWKUGULMK-CJUNLVLCSA-N. The full InChI is InChI=1S/C27H37FN8O2S/c1-5-39(29,37)16-18-13-36(14-18)26-21-12-31-25(10-19(21)20(11-32-26)17(2)3)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)15-35/h6,8,10-12,17-18,22-23,29H,5,7,9,13-16H2,1-4H3,(H,30,31,33,34)/t22-,23+,39?/m0/s1.
What are the key properties of 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 556.71 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(ethylsulfonimidoyl)methyl]azetidin-1-yl]-N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 156549922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).