2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C26H26ClFN4O2 — CID 126530979

IUPAC2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl
InChIInChI=1S/C26H26ClFN4O2/c1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyKVJOSMRKGVNAOC-CQSZACIVSA-N
MW480.97 g/mol
LogP5.69
Rot. Bonds6

About 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530979) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126530979
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl
InChIInChI=1S/C26H26ClFN4O2/c1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyKVJOSMRKGVNAOC-CQSZACIVSA-N
XLogP5.69
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530979) is 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is KVJOSMRKGVNAOC-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 480.97 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).