6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C27H35N7 — CID 127040945

IUPAC6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C27H35N7/c1-32-15-17-33(18-16-32)13-6-12-29-27-24-21-34(20-22-7-3-2-4-8-22)14-10-25(24)30-26(31-27)23-9-5-11-28-19-23/h2-5,7-9,11,19H,6,10,12-18,20-21H2,1H3,(H,29,30,31)
InChIKeyCITIZFHBVALJKR-UHFFFAOYSA-N
MW457.63 g/mol
LogP3.15
Rot. Bonds8

About 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 127040945) has the molecular formula C27H35N7 and a molecular weight of 457.63 g/mol. Its IUPAC name is 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID127040945
Molecular FormulaC27H35N7
Molecular Weight457.63 g/mol
Exact Mass457.30
IUPAC Name6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C27H35N7/c1-32-15-17-33(18-16-32)13-6-12-29-27-24-21-34(20-22-7-3-2-4-8-22)14-10-25(24)30-26(31-27)23-9-5-11-28-19-23/h2-5,7-9,11,19H,6,10,12-18,20-21H2,1H3,(H,29,30,31)
InChIKeyCITIZFHBVALJKR-UHFFFAOYSA-N
XLogP3.15
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[6-[(4-fluorophenyl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 46953433
6-[(1-benzylpyrazol-4-yl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912212
2-pyridin-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 166225639
6-[(3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 3372797
1-[2-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethyl]piperidin-4-ol
CID 166235546
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56874581
7-[(4-methylphenyl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930328
1-[3-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]piperidin-3-ol
CID 56867630
2-pyridin-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56739355
2-pyridin-3-yl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913283
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909734
6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine
CID 89282848

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 127040945) is 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is CN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1.
What is the InChIKey of 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is CITIZFHBVALJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7/c1-32-15-17-33(18-16-32)13-6-12-29-27-24-21-34(20-22-7-3-2-4-8-22)14-10-25(24)30-26(31-27)23-9-5-11-28-19-23/h2-5,7-9,11,19H,6,10,12-18,20-21H2,1H3,(H,29,30,31).
What are the key properties of 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 457.63 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 127040945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).