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

C28H35ClFN5O4 — CID 177132897

IUPAC7-[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
SMILESCc1c(CN2CCC[C@H](O)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c2c1=O
InChIInChI=1S/C28H35ClFN5O4/c1-15(2)35-22-10-17(26-19(29)11-31-28(33-26)32-21-6-8-39-14-24(21)37)9-20(30)25(22)27(38)16(3)23(35)13-34-7-4-5-18(36)12-34/h9-11,15,18,21,24,36-37H,4-8,12-14H2,1-3H3,(H,31,32,33)/t18-,21+,24+/m0/s1
InChIKeyKKYBYYGOYFZIST-SNYIIPAISA-N
MW560.07 g/mol
LogP3.66
Rot. Bonds6

About 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

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 (PubChem CID 177132897) has the molecular formula C28H35ClFN5O4 and a molecular weight of 560.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID177132897
Molecular FormulaC28H35ClFN5O4
Molecular Weight560.07 g/mol
Exact Mass559.24
IUPAC Name7-[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
SMILESCc1c(CN2CCC[C@H](O)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c2c1=O
InChIInChI=1S/C28H35ClFN5O4/c1-15(2)35-22-10-17(26-19(29)11-31-28(33-26)32-21-6-8-39-14-24(21)37)9-20(30)25(22)27(38)16(3)23(35)13-34-7-4-5-18(36)12-34/h9-11,15,18,21,24,36-37H,4-8,12-14H2,1-3H3,(H,31,32,33)/t18-,21+,24+/m0/s1
InChIKeyKKYBYYGOYFZIST-SNYIIPAISA-N
XLogP3.66
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
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-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
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
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CCC[C@H](O)C2)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c2c1=O.
What is the InChIKey of 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?
The InChIKey is KKYBYYGOYFZIST-SNYIIPAISA-N. The full InChI is InChI=1S/C28H35ClFN5O4/c1-15(2)35-22-10-17(26-19(29)11-31-28(33-26)32-21-6-8-39-14-24(21)37)9-20(30)25(22)27(38)16(3)23(35)13-34-7-4-5-18(36)12-34/h9-11,15,18,21,24,36-37H,4-8,12-14H2,1-3H3,(H,31,32,33)/t18-,21+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.07 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 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]-5-fluoro-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).