4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

C25H36N6 — CID 66903194

IUPAC4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESc1ccc(CN2CCCC2CNc2nc3c(c(N4CCCCCC4)n2)CNCC3)cc1
InChIInChI=1S/C25H36N6/c1-2-7-15-30(14-6-1)24-22-18-26-13-12-23(22)28-25(29-24)27-17-21-11-8-16-31(21)19-20-9-4-3-5-10-20/h3-5,9-10,21,26H,1-2,6-8,11-19H2,(H,27,28,29)
InChIKeyZNPXSXHYEMRILQ-UHFFFAOYSA-N
MW420.61 g/mol
LogP3.58
Rot. Bonds6

About 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 66903194) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID66903194
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC Name4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESc1ccc(CN2CCCC2CNc2nc3c(c(N4CCCCCC4)n2)CNCC3)cc1
InChIInChI=1S/C25H36N6/c1-2-7-15-30(14-6-1)24-22-18-26-13-12-23(22)28-25(29-24)27-17-21-11-8-16-31(21)19-20-9-4-3-5-10-20/h3-5,9-10,21,26H,1-2,6-8,11-19H2,(H,27,28,29)
InChIKeyZNPXSXHYEMRILQ-UHFFFAOYSA-N
XLogP3.58
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 66903194) is 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is c1ccc(CN2CCCC2CNc2nc3c(c(N4CCCCCC4)n2)CNCC3)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is ZNPXSXHYEMRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6/c1-2-7-15-30(14-6-1)24-22-18-26-13-12-23(22)28-25(29-24)27-17-21-11-8-16-31(21)19-20-9-4-3-5-10-20/h3-5,9-10,21,26H,1-2,6-8,11-19H2,(H,27,28,29).
What are the key properties of 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 420.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(1-benzylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 66903194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).