4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine

C31H32FN7OS — CID 135328160

IUPAC4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@H](C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H32FN7OS/c1-18-13-21(15-33-14-18)38-31-35-12-10-27(39-31)25-5-4-11-34-30(25)40-29-19(2)6-7-23-24(29)8-9-26(32)28(23)36-16-22-17-41-20(3)37-22/h4-12,17-18,21,33,36H,13-16H2,1-3H3,(H,35,38,39)/t18-,21+/m1/s1
InChIKeyZKFGLOCWJFIBOL-NQIIRXRSSA-N
MW569.71 g/mol
LogP6.72
Rot. Bonds8

About 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine

4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 135328160) has the molecular formula C31H32FN7OS and a molecular weight of 569.71 g/mol. Its IUPAC name is 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID135328160
Molecular FormulaC31H32FN7OS
Molecular Weight569.71 g/mol
Exact Mass569.24
IUPAC Name4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@H](C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H32FN7OS/c1-18-13-21(15-33-14-18)38-31-35-12-10-27(39-31)25-5-4-11-34-30(25)40-29-19(2)6-7-23-24(29)8-9-26(32)28(23)36-16-22-17-41-20(3)37-22/h4-12,17-18,21,33,36H,13-16H2,1-3H3,(H,35,38,39)/t18-,21+/m1/s1
InChIKeyZKFGLOCWJFIBOL-NQIIRXRSSA-N
XLogP6.72
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine (CID 135328160) is 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine is Cc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@H](C)C5)n4)c(C)ccc23)cs1.
What is the InChIKey of 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ZKFGLOCWJFIBOL-NQIIRXRSSA-N. The full InChI is InChI=1S/C31H32FN7OS/c1-18-13-21(15-33-14-18)38-31-35-12-10-27(39-31)25-5-4-11-34-30(25)40-29-19(2)6-7-23-24(29)8-9-26(32)28(23)36-16-22-17-41-20(3)37-22/h4-12,17-18,21,33,36H,13-16H2,1-3H3,(H,35,38,39)/t18-,21+/m1/s1.
What are the key properties of 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine?
4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 569.71 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 135328160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).