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

C25H35F2N5O — CID 59160117

IUPAC1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(F)(F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C25H35F2N5O/c26-25(27)2-5-31(6-3-25)14-23(33)32-4-1-20-22(13-32)29-15-30-24(20)28-12-21-18-8-16-7-17(10-18)11-19(21)9-16/h15-19,21H,1-14H2,(H,28,29,30)
InChIKeyPVYJQPUDSUGCQJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.58
Rot. Bonds5

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

1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 59160117) has the molecular formula C25H35F2N5O and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID59160117
Molecular FormulaC25H35F2N5O
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(F)(F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C25H35F2N5O/c26-25(27)2-5-31(6-3-25)14-23(33)32-4-1-20-22(13-32)29-15-30-24(20)28-12-21-18-8-16-7-17(10-18)11-19(21)9-16/h15-19,21H,1-14H2,(H,28,29,30)
InChIKeyPVYJQPUDSUGCQJ-UHFFFAOYSA-N
XLogP3.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone (CID 59160117) is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone is O=C(CN1CCC(F)(F)CC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is PVYJQPUDSUGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O/c26-25(27)2-5-31(6-3-25)14-23(33)32-4-1-20-22(13-32)29-15-30-24(20)28-12-21-18-8-16-7-17(10-18)11-19(21)9-16/h15-19,21H,1-14H2,(H,28,29,30).
What are the key properties of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone?
1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 459.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 59160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).