N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine

C27H36FN7O3S — CID 156550523

IUPACN-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine
SMILESCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ncc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F
InChIInChI=1S/C27H36FN7O3S/c1-16(2)26-19-10-25(32-24-6-8-29-27(33-24)34-9-7-23(38-4)21(28)14-34)30-11-20(19)22(12-31-26)35-13-18(17(35)3)15-39(5,36)37/h6,8,10-12,16-18,21,23H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,18-,21+,23-/m1/s1
InChIKeyZNDFQPACZNMUCW-ZZHWYGMGSA-N
MW557.70 g/mol
LogP3.72
Rot. Bonds8

About N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine

N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine (PubChem CID 156550523) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine.

Molecular Properties

Compound NameN-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine
PubChem CID156550523
Molecular FormulaC27H36FN7O3S
Molecular Weight557.70 g/mol
Exact Mass557.26
IUPAC NameN-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine
SMILESCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ncc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F
InChIInChI=1S/C27H36FN7O3S/c1-16(2)26-19-10-25(32-24-6-8-29-27(33-24)34-9-7-23(38-4)21(28)14-34)30-11-20(19)22(12-31-26)35-13-18(17(35)3)15-39(5,36)37/h6,8,10-12,16-18,21,23H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,18-,21+,23-/m1/s1
InChIKeyZNDFQPACZNMUCW-ZZHWYGMGSA-N
XLogP3.72
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine?
The IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine (CID 156550523) is N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine.
What is the SMILES notation for N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine?
The canonical SMILES for N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine is CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ncc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F.
What is the InChIKey of N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine?
The InChIKey is ZNDFQPACZNMUCW-ZZHWYGMGSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-16(2)26-19-10-25(32-24-6-8-29-27(33-24)34-9-7-23(38-4)21(28)14-34)30-11-20(19)22(12-31-26)35-13-18(17(35)3)15-39(5,36)37/h6,8,10-12,16-18,21,23H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,18-,21+,23-/m1/s1.
What are the key properties of N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine?
N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine has a molecular weight of 557.70 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine is sourced from PubChem (CID 156550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).