1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol

C23H28ClN3O2 — CID 126532440

IUPAC1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol
SMILESCCCC(C)C(O)c1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C23H28ClN3O2/c1-6-7-13(2)21(28)19-17-10-15(8-9-18(17)27-14(3)20(19)24)16-11-25-22(26-12-16)23(4,5)29/h8-13,21,28-29H,6-7H2,1-5H3
InChIKeyVQEAGJLRXHLNRA-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.35
Rot. Bonds6

About 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol

1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol (PubChem CID 126532440) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol
PubChem CID126532440
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol
SMILESCCCC(C)C(O)c1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C23H28ClN3O2/c1-6-7-13(2)21(28)19-17-10-15(8-9-18(17)27-14(3)20(19)24)16-11-25-22(26-12-16)23(4,5)29/h8-13,21,28-29H,6-7H2,1-5H3
InChIKeyVQEAGJLRXHLNRA-UHFFFAOYSA-N
XLogP5.35
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
CID 145244350
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244444
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
CID 126531233
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 126531450
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152
2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531526
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531091
2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 140893348

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol?
The IUPAC name of 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol (CID 126532440) is 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol.
What is the SMILES notation for 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol?
The canonical SMILES for 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol is CCCC(C)C(O)c1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.
What is the InChIKey of 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol?
The InChIKey is VQEAGJLRXHLNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-6-7-13(2)21(28)19-17-10-15(8-9-18(17)27-14(3)20(19)24)16-11-25-22(26-12-16)23(4,5)29/h8-13,21,28-29H,6-7H2,1-5H3.
What are the key properties of 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol?
1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol has a molecular weight of 413.95 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol is sourced from PubChem (CID 126532440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).