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

C30H30FN7OS — CID 135327416

IUPAC4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1
InChIInChI=1S/C30H30FN7OS/c1-18-7-8-22-23(9-10-25(31)27(22)35-16-21-17-40-19(2)36-21)28(18)39-29-24(6-4-13-33-29)26-11-14-34-30(38-26)37-20-5-3-12-32-15-20/h4,6-11,13-14,17,20,32,35H,3,5,12,15-16H2,1-2H3,(H,34,37,38)/t20-/m0/s1
InChIKeyZXLNNLYLWOYOJY-FQEVSTJZSA-N
MW555.68 g/mol
LogP6.47
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)-piperidin-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)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 135327416) has the molecular formula C30H30FN7OS and a molecular weight of 555.68 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)-piperidin-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)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID135327416
Molecular FormulaC30H30FN7OS
Molecular Weight555.68 g/mol
Exact Mass555.22
IUPAC Name4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1
InChIInChI=1S/C30H30FN7OS/c1-18-7-8-22-23(9-10-25(31)27(22)35-16-21-17-40-19(2)36-21)28(18)39-29-24(6-4-13-33-29)26-11-14-34-30(38-26)37-20-5-3-12-32-15-20/h4,6-11,13-14,17,20,32,35H,3,5,12,15-16H2,1-2H3,(H,34,37,38)/t20-/m0/s1
InChIKeyZXLNNLYLWOYOJY-FQEVSTJZSA-N
XLogP6.47
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.47
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)-piperidin-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)-piperidin-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)-piperidin-3-yl]pyrimidin-2-amine (CID 135327416) is 4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-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)-piperidin-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)-piperidin-3-yl]pyrimidin-2-amine is Cc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)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)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ZXLNNLYLWOYOJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30FN7OS/c1-18-7-8-22-23(9-10-25(31)27(22)35-16-21-17-40-19(2)36-21)28(18)39-29-24(6-4-13-33-29)26-11-14-34-30(38-26)37-20-5-3-12-32-15-20/h4,6-11,13-14,17,20,32,35H,3,5,12,15-16H2,1-2H3,(H,34,37,38)/t20-/m0/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)-piperidin-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)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 555.68 g/mol, XLogP of 6.47, 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)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 135327416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).