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

C27H32ClF2N5O3 — CID 177132863

IUPAC8-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
SMILESCc1c(CN2CC[C@H](F)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
InChIInChI=1S/C27H32ClF2N5O3/c1-14(2)35-21(12-34-8-6-16(29)11-34)15(3)26(37)18-5-4-17(23(28)25(18)35)24-19(30)10-31-27(33-24)32-20-7-9-38-13-22(20)36/h4-5,10,14,16,20,22,36H,6-9,11-13H2,1-3H3,(H,31,32,33)/t16-,20+,22+/m0/s1
InChIKeyJFZPETJKYCGMKF-SAWYMBPVSA-N
MW548.03 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 177132863) has the molecular formula C27H32ClF2N5O3 and a molecular weight of 548.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID177132863
Molecular FormulaC27H32ClF2N5O3
Molecular Weight548.03 g/mol
Exact Mass547.22
IUPAC Name8-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
SMILESCc1c(CN2CC[C@H](F)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
InChIInChI=1S/C27H32ClF2N5O3/c1-14(2)35-21(12-34-8-6-16(29)11-34)15(3)26(37)18-5-4-17(23(28)25(18)35)24-19(30)10-31-27(33-24)32-20-7-9-38-13-22(20)36/h4-5,10,14,16,20,22,36H,6-9,11-13H2,1-3H3,(H,31,32,33)/t16-,20+,22+/m0/s1
InChIKeyJFZPETJKYCGMKF-SAWYMBPVSA-N
XLogP4.25
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.03
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CC[C@H](F)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.
What is the InChIKey of 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?
The InChIKey is JFZPETJKYCGMKF-SAWYMBPVSA-N. The full InChI is InChI=1S/C27H32ClF2N5O3/c1-14(2)35-21(12-34-8-6-16(29)11-34)15(3)26(37)18-5-4-17(23(28)25(18)35)24-19(30)10-31-27(33-24)32-20-7-9-38-13-22(20)36/h4-5,10,14,16,20,22,36H,6-9,11-13H2,1-3H3,(H,31,32,33)/t16-,20+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.03 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177132863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).