[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone

C25H28ClFN4O — CID 59160184

IUPAC[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H28ClFN4O/c26-21-2-1-18(27)8-20(21)24(32)31-4-3-19-22(12-31)29-14-30-23(19)28-13-25-9-15-5-16(10-25)7-17(6-15)11-25/h1-2,8,14-17H,3-7,9-13H2,(H,28,29,30)
InChIKeyWENOQRWERPDDOC-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.10
Rot. Bonds4

About [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone

[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone (PubChem CID 59160184) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone
PubChem CID59160184
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC Name[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H28ClFN4O/c26-21-2-1-18(27)8-20(21)24(32)31-4-3-19-22(12-31)29-14-30-23(19)28-13-25-9-15-5-16(10-25)7-17(6-15)11-25/h1-2,8,14-17H,3-7,9-13H2,(H,28,29,30)
InChIKeyWENOQRWERPDDOC-UHFFFAOYSA-N
XLogP5.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[7-(2-chloro-5-fluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663643
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3,5-dichlorophenyl)methanone
CID 59160215
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 59160100
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopentylmethanone
CID 59160145
N-(1-adamantylmethyl)-7-(3,4-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160276
N-(1-adamantylmethyl)-7-(4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160046
N-(1-adamantylmethyl)-7-(3-chloro-4-fluorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160371
2-(1-adamantyl)-N-[7-(3,4-difluorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663239
2-(1-adamantyl)-N-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663619
3-[4-[(3-fluoro-1-adamantyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
CID 59160475
2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 87785893
N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160329

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone (CID 59160184) is [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone is O=C(c1cc(F)ccc1Cl)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is WENOQRWERPDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c26-21-2-1-18(27)8-20(21)24(32)31-4-3-19-22(12-31)29-14-30-23(19)28-13-25-9-15-5-16(10-25)7-17(6-15)11-25/h1-2,8,14-17H,3-7,9-13H2,(H,28,29,30).
What are the key properties of [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone?
[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 454.98 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 59160184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).