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

C27H37FN8O2S — CID 156549829

IUPACN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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)[C@@H]1C
InChIInChI=1S/C27H37FN8O2S/c1-16(2)20-11-32-26(36-13-18(17(36)3)15-39(5,29)37)21-12-31-25(10-19(20)21)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)14-35/h6,8,10-12,16-18,22-23,29H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18?,22-,23+,39?/m1/s1
InChIKeyMHVMCRVNXHKKEU-HNKVFZMPSA-N
MW556.71 g/mol
LogP4.35
Rot. Bonds8

About N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 156549829) has the molecular formula C27H37FN8O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
PubChem CID156549829
Molecular FormulaC27H37FN8O2S
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC NameN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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)[C@@H]1C
InChIInChI=1S/C27H37FN8O2S/c1-16(2)20-11-32-26(36-13-18(17(36)3)15-39(5,29)37)21-12-31-25(10-19(20)21)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)14-35/h6,8,10-12,16-18,22-23,29H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18?,22-,23+,39?/m1/s1
InChIKeyMHVMCRVNXHKKEU-HNKVFZMPSA-N
XLogP4.35
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

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

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

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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-[(2R)-2-methyl-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-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 156549829) is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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-[(2R)-2-methyl-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-[(2R)-2-methyl-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)[C@@H]1C.
What is the InChIKey of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?
The InChIKey is MHVMCRVNXHKKEU-HNKVFZMPSA-N. The full InChI is InChI=1S/C27H37FN8O2S/c1-16(2)20-11-32-26(36-13-18(17(36)3)15-39(5,29)37)21-12-31-25(10-19(20)21)33-24-6-8-30-27(34-24)35-9-7-23(38-4)22(28)14-35/h6,8,10-12,16-18,22-23,29H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18?,22-,23+,39?/m1/s1.
What are the key properties of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methyl-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-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 556.71 g/mol, XLogP of 4.35, 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-[(2R)-2-methyl-3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 156549829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).