7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one

C29H37ClFN5O4 — CID 177132765

IUPAC7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
SMILESCc1c(CN2[C@H](C)COC[C@H]2C)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
InChIInChI=1S/C29H37ClFN5O4/c1-15(2)36-23(11-35-16(3)12-40-13-17(35)4)18(5)28(38)20-7-6-19(25(31)27(20)36)26-21(30)10-32-29(34-26)33-22-8-9-39-14-24(22)37/h6-7,10,15-17,22,24,37H,8-9,11-14H2,1-5H3,(H,32,33,34)/t16-,17-,22-,24-/m1/s1
InChIKeyJPHFHDKPKSRJAV-JLZXMEHYSA-N
MW574.10 g/mol
LogP4.31
Rot. Bonds6

About 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one (PubChem CID 177132765) has the molecular formula C29H37ClFN5O4 and a molecular weight of 574.10 g/mol. Its IUPAC name is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
PubChem CID177132765
Molecular FormulaC29H37ClFN5O4
Molecular Weight574.10 g/mol
Exact Mass573.25
IUPAC Name7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
SMILESCc1c(CN2[C@H](C)COC[C@H]2C)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
InChIInChI=1S/C29H37ClFN5O4/c1-15(2)36-23(11-35-16(3)12-40-13-17(35)4)18(5)28(38)20-7-6-19(25(31)27(20)36)26-21(30)10-32-29(34-26)33-22-8-9-39-14-24(22)37/h6-7,10,15-17,22,24,37H,8-9,11-14H2,1-5H3,(H,32,33,34)/t16-,17-,22-,24-/m1/s1
InChIKeyJPHFHDKPKSRJAV-JLZXMEHYSA-N
XLogP4.31
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one with MolForge

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Related Compounds

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132843
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one
CID 177132663
(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132906
8-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132863
8-chloro-2-[(3,3-difluoropiperidin-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 177132828
(3S)-1-[[8-fluoro-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]piperidine-3-carbonitrile
CID 177132747
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
(3R)-1-[[7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132831
12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 176910126
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-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-fluoro-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132897
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one?
The IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one (CID 177132765) is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one is Cc1c(CN2[C@H](C)COC[C@H]2C)n(C(C)C)c2c(F)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O.
What is the InChIKey of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one?
The InChIKey is JPHFHDKPKSRJAV-JLZXMEHYSA-N. The full InChI is InChI=1S/C29H37ClFN5O4/c1-15(2)36-23(11-35-16(3)12-40-13-17(35)4)18(5)28(38)20-7-6-19(25(31)27(20)36)26-21(30)10-32-29(34-26)33-22-8-9-39-14-24(22)37/h6-7,10,15-17,22,24,37H,8-9,11-14H2,1-5H3,(H,32,33,34)/t16-,17-,22-,24-/m1/s1.
What are the key properties of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one?
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one has a molecular weight of 574.10 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).