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

C26H30N8 — CID 90100432

IUPAC1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCN1CCN(c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)CC1
InChIInChI=1S/C26H30N8/c1-33-13-15-34(16-14-33)26-23-22(9-12-29-26)25(32-24(31-23)20-7-10-28-11-8-20)30-18-21(27)17-19-5-3-2-4-6-19/h2-12,21H,13-18,27H2,1H3,(H,30,31,32)
InChIKeyZNYILNYKVOZZGB-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.82
Rot. Bonds7

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

1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 90100432) has the molecular formula C26H30N8 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID90100432
Molecular FormulaC26H30N8
Molecular Weight454.58 g/mol
Exact Mass454.26
IUPAC Name1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCN1CCN(c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)CC1
InChIInChI=1S/C26H30N8/c1-33-13-15-34(16-14-33)26-23-22(9-12-29-26)25(32-24(31-23)20-7-10-28-11-8-20)30-18-21(27)17-19-5-3-2-4-6-19/h2-12,21H,13-18,27H2,1H3,(H,30,31,32)
InChIKeyZNYILNYKVOZZGB-UHFFFAOYSA-N
XLogP2.82
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2-amino-3-phenylpropyl)-8-N-phenyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidine-4,8-diamine
CID 123494987
4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
CID 136623621
1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 134312493
1-N-[8-(3-ethoxyphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 134312468
1-N-(7-chloro-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-phenylpropane-1,2-diamine
CID 123274491
1-N-[7-(2-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123944345
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-(4-fluorobut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123343623
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-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123835237
(2S)-1-N-(2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-3-phenylpropane-1,2-diamine
CID 86716813

Frequently Asked Questions

What is the IUPAC name of 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 90100432) is 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is CN1CCN(c2nccc3c(NCC(N)Cc4ccccc4)nc(-c4ccncc4)nc23)CC1.
What is the InChIKey of 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is ZNYILNYKVOZZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8/c1-33-13-15-34(16-14-33)26-23-22(9-12-29-26)25(32-24(31-23)20-7-10-28-11-8-20)30-18-21(27)17-19-5-3-2-4-6-19/h2-12,21H,13-18,27H2,1H3,(H,30,31,32).
What are the key properties of 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 454.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[8-(4-methylpiperazin-1-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 90100432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).