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

C24H28FN5O4 — CID 176732869

IUPAC7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
SMILESCC(C)n1c(C(=O)N(C)C)cc(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C24H28FN5O4/c1-13(2)30-18-9-14(5-6-15(18)20(31)10-19(30)23(33)29(3)4)22-16(25)11-26-24(28-22)27-17-7-8-34-12-21(17)32/h5-6,9-11,13,17,21,32H,7-8,12H2,1-4H3,(H,26,27,28)/t17-,21-/m1/s1
InChIKeyDTYXXTKHTSQKFJ-DYESRHJHSA-N
MW469.52 g/mol
LogP2.44
Rot. Bonds5

About 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

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 (PubChem CID 176732869) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
PubChem CID176732869
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
SMILESCC(C)n1c(C(=O)N(C)C)cc(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C24H28FN5O4/c1-13(2)30-18-9-14(5-6-15(18)20(31)10-19(30)23(33)29(3)4)22-16(25)11-26-24(28-22)27-17-7-8-34-12-21(17)32/h5-6,9-11,13,17,21,32H,7-8,12H2,1-4H3,(H,26,27,28)/t17-,21-/m1/s1
InChIKeyDTYXXTKHTSQKFJ-DYESRHJHSA-N
XLogP2.44
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
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]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956247
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-[[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(C(=O)N(C)C)cc(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21.
What is the InChIKey of 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?
The InChIKey is DTYXXTKHTSQKFJ-DYESRHJHSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-13(2)30-18-9-14(5-6-15(18)20(31)10-19(30)23(33)29(3)4)22-16(25)11-26-24(28-22)27-17-7-8-34-12-21(17)32/h5-6,9-11,13,17,21,32H,7-8,12H2,1-4H3,(H,26,27,28)/t17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176732869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).