N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide

C26H33FN4O — CID 59663452

IUPACN-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ncnc2c1CCN(CC1=CCC(F)C=C1)C2
InChIInChI=1S/C26H33FN4O/c27-21-3-1-17(2-4-21)13-31-6-5-22-23(14-31)29-16-30-24(22)25(32)28-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h1-3,16,18-21H,4-15H2,(H,28,32)
InChIKeyBDPQIFCCINIVOT-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.01
Rot. Bonds5

About N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide

N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide (PubChem CID 59663452) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide
PubChem CID59663452
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC NameN-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ncnc2c1CCN(CC1=CCC(F)C=C1)C2
InChIInChI=1S/C26H33FN4O/c27-21-3-1-17(2-4-21)13-31-6-5-22-23(14-31)29-16-30-24(22)25(32)28-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h1-3,16,18-21H,4-15H2,(H,28,32)
InChIKeyBDPQIFCCINIVOT-UHFFFAOYSA-N
XLogP4.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide 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 N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide (CID 59663452) is N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ncnc2c1CCN(CC1=CCC(F)C=C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is BDPQIFCCINIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O/c27-21-3-1-17(2-4-21)13-31-6-5-22-23(14-31)29-16-30-24(22)25(32)28-15-26-10-18-7-19(11-26)9-20(8-18)12-26/h1-3,16,18-21H,4-15H2,(H,28,32).
What are the key properties of N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide?
N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59663452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).