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

C29H35FN6O3 — CID 177132846

IUPAC7-[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
SMILES[C-]#[N+]C1CCCCN1Cc1c(C)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H35FN6O3/c1-17(2)36-23-13-19(27-21(30)14-32-29(34-27)33-22-10-12-39-16-25(22)37)8-9-20(23)28(38)18(3)24(36)15-35-11-6-5-7-26(35)31-4/h8-9,13-14,17,22,25-26,37H,5-7,10-12,15-16H2,1-3H3,(H,32,33,34)/t22-,25-,26?/m1/s1
InChIKeyQQXDLXHNAVDTST-NQXVELOOSA-N
MW534.64 g/mol
LogP4.28
Rot. Bonds6

About 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

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 (PubChem CID 177132846) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID177132846
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name7-[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
SMILES[C-]#[N+]C1CCCCN1Cc1c(C)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H35FN6O3/c1-17(2)36-23-13-19(27-21(30)14-32-29(34-27)33-22-10-12-39-16-25(22)37)8-9-20(23)28(38)18(3)24(36)15-35-11-6-5-7-26(35)31-4/h8-9,13-14,17,22,25-26,37H,5-7,10-12,15-16H2,1-3H3,(H,32,33,34)/t22-,25-,26?/m1/s1
InChIKeyQQXDLXHNAVDTST-NQXVELOOSA-N
XLogP4.28
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C1CCCCN1Cc1c(C)c(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc2n1C(C)C.
What is the InChIKey of 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?
The InChIKey is QQXDLXHNAVDTST-NQXVELOOSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-17(2)36-23-13-19(27-21(30)14-32-29(34-27)33-22-10-12-39-16-25(22)37)8-9-20(23)28(38)18(3)24(36)15-35-11-6-5-7-26(35)31-4/h8-9,13-14,17,22,25-26,37H,5-7,10-12,15-16H2,1-3H3,(H,32,33,34)/t22-,25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 534.64 g/mol, XLogP of 4.28, 6 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]-2-[(2-isocyanopiperidin-1-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).