N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C25H26ClFN4O2 — CID 59663643

IUPACN-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H26ClFN4O2/c26-20-2-1-17(27)8-19(20)23(32)31-4-3-18-21(12-31)28-13-29-22(18)30-24(33)25-9-14-5-15(10-25)7-16(6-14)11-25/h1-2,8,13-16H,3-7,9-12H2,(H,28,29,30,33)
InChIKeyFXJZELZJQGAMPT-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.62
Rot. Bonds3

About N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663643) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663643
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC NameN-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H26ClFN4O2/c26-20-2-1-17(27)8-19(20)23(32)31-4-3-18-21(12-31)28-13-29-22(18)30-24(33)25-9-14-5-15(10-25)7-16(6-14)11-25/h1-2,8,13-16H,3-7,9-12H2,(H,28,29,30,33)
InChIKeyFXJZELZJQGAMPT-UHFFFAOYSA-N
XLogP4.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663643) is N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is FXJZELZJQGAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-20-2-1-17(27)8-19(20)23(32)31-4-3-18-21(12-31)28-13-29-22(18)30-24(33)25-9-14-5-15(10-25)7-16(6-14)11-25/h1-2,8,13-16H,3-7,9-12H2,(H,28,29,30,33).
What are the key properties of N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).