3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

C26H28FN5O — CID 59160475

IUPAC3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(F)(C5)C3)C4)C2)c1
InChIInChI=1S/C26H28FN5O/c27-26-10-18-6-19(11-26)9-25(8-18,14-26)15-29-23-21-4-5-32(13-22(21)30-16-31-23)24(33)20-3-1-2-17(7-20)12-28/h1-3,7,16,18-19H,4-6,8-11,13-15H2,(H,29,30,31)
InChIKeyJORBFZACTZABIQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.27
Rot. Bonds4

About 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (PubChem CID 59160475) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
PubChem CID59160475
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(F)(C5)C3)C4)C2)c1
InChIInChI=1S/C26H28FN5O/c27-26-10-18-6-19(11-26)9-25(8-18,14-26)15-29-23-21-4-5-32(13-22(21)30-16-31-23)24(33)20-3-1-2-17(7-20)12-28/h1-3,7,16,18-19H,4-6,8-11,13-15H2,(H,29,30,31)
InChIKeyJORBFZACTZABIQ-UHFFFAOYSA-N
XLogP4.27
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile with MolForge

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Related Compounds

4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
CID 59160040
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 59160100
2-(1-adamantyl)-N-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663619
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopentylmethanone
CID 59160145
N-[7-[(3-cyanophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663292
[4-[[2-hydroxy-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 143422483
3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol
CID 59160101
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160046
3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 53145213
N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160276
[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone
CID 59160142

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (CID 59160475) is 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCc3c(ncnc3NCC34CC5CC(CC(F)(C5)C3)C4)C2)c1.
What is the InChIKey of 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The InChIKey is JORBFZACTZABIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c27-26-10-18-6-19(11-26)9-25(8-18,14-26)15-29-23-21-4-5-32(13-22(21)30-16-31-23)24(33)20-3-1-2-17(7-20)12-28/h1-3,7,16,18-19H,4-6,8-11,13-15H2,(H,29,30,31).
What are the key properties of 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile has a molecular weight of 445.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is sourced from PubChem (CID 59160475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).