1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C29H28N6O — CID 134312468

IUPAC1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCCOc1cccc(-c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
InChIInChI=1S/C29H28N6O/c1-2-36-24-10-6-9-22(18-24)26-27-25(13-16-32-26)29(35-28(34-27)21-11-14-31-15-12-21)33-19-23(30)17-20-7-4-3-5-8-20/h3-16,18,23H,2,17,19,30H2,1H3,(H,33,34,35)
InChIKeyFTEOFXAKBXTKAA-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.13
Rot. Bonds9

About 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 134312468) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID134312468
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCCOc1cccc(-c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
InChIInChI=1S/C29H28N6O/c1-2-36-24-10-6-9-22(18-24)26-27-25(13-16-32-26)29(35-28(34-27)21-11-14-31-15-12-21)33-19-23(30)17-20-7-4-3-5-8-20/h3-16,18,23H,2,17,19,30H2,1H3,(H,33,34,35)
InChIKeyFTEOFXAKBXTKAA-UHFFFAOYSA-N
XLogP5.13
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 134312493
4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
CID 136623621
4-N-(2-amino-3-phenylpropyl)-8-N-phenyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidine-4,8-diamine
CID 123494987
1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 90100432
1-N-(7-chloro-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-phenylpropane-1,2-diamine
CID 123274491
1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123805448
(2R)-3-phenyl-1-N-(4-pyridin-4-yl-2-pyridinyl)propane-1,2-diamine
CID 69138686
1-N-[7-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123835237
1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
CID 137426052
1-N-[7-(4-fluorobut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123343623
1-N-[7-(2-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123944345
(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
CID 70023723

Frequently Asked Questions

What is the IUPAC name of 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 134312468) is 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is CCOc1cccc(-c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1.
What is the InChIKey of 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is FTEOFXAKBXTKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-2-36-24-10-6-9-22(18-24)26-27-25(13-16-32-26)29(35-28(34-27)21-11-14-31-15-12-21)33-19-23(30)17-20-7-4-3-5-8-20/h3-16,18,23H,2,17,19,30H2,1H3,(H,33,34,35).
What are the key properties of 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 476.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 134312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).