4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H31N5O — CID 5260975

IUPAC4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(CN2CCc3nc(-c4ccccn4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C26H31N5O/c1-32-21-10-8-9-20(17-21)18-30-16-12-23-22(19-30)26(31-14-6-2-3-7-15-31)29-25(28-23)24-11-4-5-13-27-24/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3
InChIKeyTXIFEVUGCOWDFM-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.49
Rot. Bonds5

About 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 5260975) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID5260975
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(CN2CCc3nc(-c4ccccn4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C26H31N5O/c1-32-21-10-8-9-20(17-21)18-30-16-12-23-22(19-30)26(31-14-6-2-3-7-15-31)29-25(28-23)24-11-4-5-13-27-24/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3
InChIKeyTXIFEVUGCOWDFM-UHFFFAOYSA-N
XLogP4.49
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 3372797
4-[2-pyridin-2-yl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 5260919
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
N-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 46950835
(3-methoxyphenyl)-(4-piperidin-1-yl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 4243699
2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 24731661
6-(3-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4647615
1-(4-methoxyphenyl)-4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-2-one
CID 157030319
2-(3-methoxyphenyl)-5-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 95851698
6-benzyl-N,N-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46952503
5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 3041284
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 5260975) is 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cccc(CN2CCc3nc(-c4ccccn4)nc(N4CCCCCC4)c3C2)c1.
What is the InChIKey of 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is TXIFEVUGCOWDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-32-21-10-8-9-20(17-21)18-30-16-12-23-22(19-30)26(31-14-6-2-3-7-15-31)29-25(28-23)24-11-4-5-13-27-24/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3.
What are the key properties of 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 429.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 5260975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).