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

C27H34N4O3 — CID 59663342

IUPACN-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C27H34N4O3/c1-33-21-3-4-24(34-2)20(10-21)14-31-6-5-22-23(15-31)28-16-29-25(22)30-26(32)27-11-17-7-18(12-27)9-19(8-17)13-27/h3-4,10,16-19H,5-9,11-15H2,1-2H3,(H,28,29,30,32)
InChIKeyUCYILMRGBKSDQZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.21
Rot. Bonds6

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

N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663342) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663342
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C27H34N4O3/c1-33-21-3-4-24(34-2)20(10-21)14-31-6-5-22-23(15-31)28-16-29-25(22)30-26(32)27-11-17-7-18(12-27)9-19(8-17)13-27/h3-4,10,16-19H,5-9,11-15H2,1-2H3,(H,28,29,30,32)
InChIKeyUCYILMRGBKSDQZ-UHFFFAOYSA-N
XLogP4.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663281
N-[7-[(3-ethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663143
N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663614
4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid
CID 59663148
N-[7-(cyclohexylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663634
N-[7-[(3-cyanophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663292
N-(1-adamantylmethyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160250
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 59160529
N-(7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)adamantane-1-carboxamide
CID 59663286
2-(1-adamantyl)-N-[7-(2,4-dimethoxybenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 69266816
2-(1-adamantyl)-N-[7-[2-(4-methoxyphenyl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
CID 59663358
2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
CID 59663567

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663342) is N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is COc1ccc(OC)c(CN2CCc3c(ncnc3NC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1.
What is the InChIKey of N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is UCYILMRGBKSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-33-21-3-4-24(34-2)20(10-21)14-31-6-5-22-23(15-31)28-16-29-25(22)30-26(32)27-11-17-7-18(12-27)9-19(8-17)13-27/h3-4,10,16-19H,5-9,11-15H2,1-2H3,(H,28,29,30,32).
What are the key properties of N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2,5-dimethoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).