2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C31H30ClFN8O2 — CID 126531840

IUPAC2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCc1nc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc2c(N[C@H](C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl
InChIInChI=1S/C31H30ClFN8O2/c1-18(24-11-20(3-5-26(24)33)23-15-36-37-16-23)39-30-25-12-21(4-6-27(25)38-19(2)29(30)32)22-13-34-31(35-14-22)41-9-7-40(8-10-41)17-28(42)43/h3-6,11-16,18H,7-10,17H2,1-2H3,(H,36,37)(H,38,39)(H,42,43)/t18-/m1/s1
InChIKeyNNDWQZIFZKDGMZ-GOSISDBHSA-N
MW601.09 g/mol
LogP5.56
Rot. Bonds8

About 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 126531840) has the molecular formula C31H30ClFN8O2 and a molecular weight of 601.09 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
PubChem CID126531840
Molecular FormulaC31H30ClFN8O2
Molecular Weight601.09 g/mol
Exact Mass600.22
IUPAC Name2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCc1nc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc2c(N[C@H](C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl
InChIInChI=1S/C31H30ClFN8O2/c1-18(24-11-20(3-5-26(24)33)23-15-36-37-16-23)39-30-25-12-21(4-6-27(25)38-19(2)29(30)32)22-13-34-31(35-14-22)41-9-7-40(8-10-41)17-28(42)43/h3-6,11-16,18H,7-10,17H2,1-2H3,(H,36,37)(H,38,39)(H,42,43)/t18-/m1/s1
InChIKeyNNDWQZIFZKDGMZ-GOSISDBHSA-N
XLogP5.56
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 126531840) is 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is Cc1nc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc2c(N[C@H](C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl.
What is the InChIKey of 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is NNDWQZIFZKDGMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C31H30ClFN8O2/c1-18(24-11-20(3-5-26(24)33)23-15-36-37-16-23)39-30-25-12-21(4-6-27(25)38-19(2)29(30)32)22-13-34-31(35-14-22)41-9-7-40(8-10-41)17-28(42)43/h3-6,11-16,18H,7-10,17H2,1-2H3,(H,36,37)(H,38,39)(H,42,43)/t18-/m1/s1.
What are the key properties of 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 601.09 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 126531840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).