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

C31H30FN7O5S2 — CID 135327291

IUPAC3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H30FN7O5S2/c1-18-7-8-22-23(9-10-25(32)27(22)38-46(42,43)17-21-16-45-19(2)35-21)28(18)44-29-24(6-3-12-33-29)26-11-13-34-30(37-26)36-20-5-4-14-39(15-20)31(40)41/h3,6-13,16,20,38H,4-5,14-15,17H2,1-2H3,(H,40,41)(H,34,36,37)
InChIKeyDBSQWNIJFLXLOS-UHFFFAOYSA-N
MW663.76 g/mol
LogP6.19
Rot. Bonds9

About 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327291) has the molecular formula C31H30FN7O5S2 and a molecular weight of 663.76 g/mol. Its IUPAC name is 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135327291
Molecular FormulaC31H30FN7O5S2
Molecular Weight663.76 g/mol
Exact Mass663.17
IUPAC Name3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C31H30FN7O5S2/c1-18-7-8-22-23(9-10-25(32)27(22)38-46(42,43)17-21-16-45-19(2)35-21)28(18)44-29-24(6-3-12-33-29)26-11-13-34-30(37-26)36-20-5-4-14-39(15-20)31(40)41/h3,6-13,16,20,38H,4-5,14-15,17H2,1-2H3,(H,40,41)(H,34,36,37)
InChIKeyDBSQWNIJFLXLOS-UHFFFAOYSA-N
XLogP6.19
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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)methylsulfonylamino]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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327291) is 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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)methylsulfonylamino]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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1nc(CS(=O)(=O)Nc2c(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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is DBSQWNIJFLXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O5S2/c1-18-7-8-22-23(9-10-25(32)27(22)38-46(42,43)17-21-16-45-19(2)35-21)28(18)44-29-24(6-3-12-33-29)26-11-13-34-30(37-26)36-20-5-4-14-39(15-20)31(40)41/h3,6-13,16,20,38H,4-5,14-15,17H2,1-2H3,(H,40,41)(H,34,36,37).
What are the key properties of 3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 663.76 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).