2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C24H27ClN4O — CID 145244444

IUPAC2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC/C=C\C=C(/CC)Nc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C24H27ClN4O/c1-6-8-9-18(7-2)29-22-19-12-16(10-11-20(19)28-15(3)21(22)25)17-13-26-23(27-14-17)24(4,5)30/h6,8-14,30H,7H2,1-5H3,(H,28,29)/b8-6-,18-9+
InChIKeyRMHZKOICKKTOKI-VOTISDMWSA-N
MW422.96 g/mol
LogP6.16
Rot. Bonds6

About 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 145244444) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID145244444
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC/C=C\C=C(/CC)Nc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C24H27ClN4O/c1-6-8-9-18(7-2)29-22-19-12-16(10-11-20(19)28-15(3)21(22)25)17-13-26-23(27-14-17)24(4,5)30/h6,8-14,30H,7H2,1-5H3,(H,28,29)/b8-6-,18-9+
InChIKeyRMHZKOICKKTOKI-VOTISDMWSA-N
XLogP6.16
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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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-[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-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol
CID 126532440
[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
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
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-[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-[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 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 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) is 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C/C=C\C=C(/CC)Nc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.
What is the InChIKey of 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is RMHZKOICKKTOKI-VOTISDMWSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-6-8-9-18(7-2)29-22-19-12-16(10-11-20(19)28-15(3)21(22)25)17-13-26-23(27-14-17)24(4,5)30/h6,8-14,30H,7H2,1-5H3,(H,28,29)/b8-6-,18-9+.
What are the key properties of 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 422.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 145244444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).