3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one

C24H27FN4O3 — CID 175956247

IUPAC3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
SMILESCC(C)n1cc(C2CC2)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C24H27FN4O3/c1-13(2)29-11-17(14-3-4-14)23(31)16-6-5-15(9-20(16)29)22-18(25)10-26-24(28-22)27-19-7-8-32-12-21(19)30/h5-6,9-11,13-14,19,21,30H,3-4,7-8,12H2,1-2H3,(H,26,27,28)/t19-,21-/m1/s1
InChIKeyAESLLIYWIJHRIE-TZIWHRDSSA-N
MW438.50 g/mol
LogP3.62
Rot. Bonds5

About 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one

3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one (PubChem CID 175956247) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
PubChem CID175956247
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
SMILESCC(C)n1cc(C2CC2)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C24H27FN4O3/c1-13(2)29-11-17(14-3-4-14)23(31)16-6-5-15(9-20(16)29)22-18(25)10-26-24(28-22)27-19-7-8-32-12-21(19)30/h5-6,9-11,13-14,19,21,30H,3-4,7-8,12H2,1-2H3,(H,26,27,28)/t19-,21-/m1/s1
InChIKeyAESLLIYWIJHRIE-TZIWHRDSSA-N
XLogP3.62
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956217
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
CID 175956215
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methoxy-2-methyl-1-propan-2-ylquinolin-4-one
CID 177132744
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
CID 176732869
2-[(4,4-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 176548699
2-[[(3R,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132836
2-[[(3S,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132824
2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132671
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[(2-isocyanopiperidin-1-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132846
5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one
CID 177132898

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The IUPAC name of 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one (CID 175956247) is 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one is CC(C)n1cc(C2CC2)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21.
What is the InChIKey of 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The InChIKey is AESLLIYWIJHRIE-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-13(2)29-11-17(14-3-4-14)23(31)16-6-5-15(9-20(16)29)22-18(25)10-26-24(28-22)27-19-7-8-32-12-21(19)30/h5-6,9-11,13-14,19,21,30H,3-4,7-8,12H2,1-2H3,(H,26,27,28)/t19-,21-/m1/s1.
What are the key properties of 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one has a molecular weight of 438.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 175956247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).