3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C31H30FN7O3S — CID 135327533

IUPAC3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H30FN7O3S/c1-18-7-8-22-23(9-10-25(32)27(22)35-15-21-17-43-19(2)36-21)28(18)42-29-24(6-3-12-33-29)26-11-13-34-30(38-26)37-20-5-4-14-39(16-20)31(40)41/h3,6-13,17,20,35H,4-5,14-16H2,1-2H3,(H,40,41)(H,34,37,38)
InChIKeyZEPQXLDNJOPIDU-UHFFFAOYSA-N
MW599.69 g/mol
LogP6.86
Rot. Bonds8

About 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327533) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135327533
Molecular FormulaC31H30FN7O3S
Molecular Weight599.69 g/mol
Exact Mass599.21
IUPAC Name3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H30FN7O3S/c1-18-7-8-22-23(9-10-25(32)27(22)35-15-21-17-43-19(2)36-21)28(18)42-29-24(6-3-12-33-29)26-11-13-34-30(38-26)37-20-5-4-14-39(16-20)31(40)41/h3,6-13,17,20,35H,4-5,14-16H2,1-2H3,(H,40,41)(H,34,37,38)
InChIKeyZEPQXLDNJOPIDU-UHFFFAOYSA-N
XLogP6.86
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327533) is 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1.
What is the InChIKey of 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZEPQXLDNJOPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-18-7-8-22-23(9-10-25(32)27(22)35-15-21-17-43-19(2)36-21)28(18)42-29-24(6-3-12-33-29)26-11-13-34-30(38-26)37-20-5-4-14-39(16-20)31(40)41/h3,6-13,17,20,35H,4-5,14-16H2,1-2H3,(H,40,41)(H,34,37,38).
What are the key properties of 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).