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

C22H24ClFN4O3 — CID 175956233

IUPAC3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
SMILESCc1c(Cl)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H24ClFN4O3/c1-11(2)28-12(3)19(23)21(30)14-5-4-13(8-17(14)28)20-15(24)9-25-22(27-20)26-16-6-7-31-10-18(16)29/h4-5,8-9,11,16,18,29H,6-7,10H2,1-3H3,(H,25,26,27)/t16-,18-/m1/s1
InChIKeyBHWIQYBTLGGGBK-SJLPKXTDSA-N
MW446.91 g/mol
LogP3.70
Rot. Bonds4

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

3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one (PubChem CID 175956233) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
PubChem CID175956233
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Name3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
SMILESCc1c(Cl)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H24ClFN4O3/c1-11(2)28-12(3)19(23)21(30)14-5-4-13(8-17(14)28)20-15(24)9-25-22(27-20)26-16-6-7-31-10-18(16)29/h4-5,8-9,11,16,18,29H,6-7,10H2,1-3H3,(H,25,26,27)/t16-,18-/m1/s1
InChIKeyBHWIQYBTLGGGBK-SJLPKXTDSA-N
XLogP3.70
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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
3-bromo-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956217
3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956247
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-[[(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
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
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
(5S)-2-[[7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 177132734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one?
The IUPAC name of 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) is 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one is Cc1c(Cl)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C.
What is the InChIKey of 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one?
The InChIKey is BHWIQYBTLGGGBK-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-11(2)28-12(3)19(23)21(30)14-5-4-13(8-17(14)28)20-15(24)9-25-22(27-20)26-16-6-7-31-10-18(16)29/h4-5,8-9,11,16,18,29H,6-7,10H2,1-3H3,(H,25,26,27)/t16-,18-/m1/s1.
What are the key properties of 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one?
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one has a molecular weight of 446.91 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 175956233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).