2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

C17H21ClFN4O2P — CID 167187211

IUPAC2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)PC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClFN4O2P/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14/h8-9,26H,4-7H2,1-3H3,(H,21,22,24)
InChIKeyNKYBXUDLZINMKF-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.83
Rot. Bonds2

About 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167187211) has the molecular formula C17H21ClFN4O2P and a molecular weight of 398.81 g/mol. Its IUPAC name is 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167187211
Molecular FormulaC17H21ClFN4O2P
Molecular Weight398.81 g/mol
Exact Mass398.11
IUPAC Name2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)PC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClFN4O2P/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14/h8-9,26H,4-7H2,1-3H3,(H,21,22,24)
InChIKeyNKYBXUDLZINMKF-UHFFFAOYSA-N
XLogP3.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 167187211) is 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)(C)PC(=O)N1CCC(F)(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NKYBXUDLZINMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN4O2P/c1-16(2,3)26-15(25)23-6-4-17(19,5-7-23)14-21-11-9-20-12(18)8-10(11)13(24)22-14/h8-9,26H,4-7H2,1-3H3,(H,21,22,24).
What are the key properties of 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.81 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylphosphanylcarbonyl-4-fluoropiperidin-4-yl)-6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167187211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).