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

C24H34N6 — CID 66902926

IUPAC4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESc1ccc(CN2CCC(Nc3nc4c(c(N5CCCCCC5)n3)CNCC4)C2)cc1
InChIInChI=1S/C24H34N6/c1-2-7-14-30(13-6-1)23-21-16-25-12-10-22(21)27-24(28-23)26-20-11-15-29(18-20)17-19-8-4-3-5-9-19/h3-5,8-9,20,25H,1-2,6-7,10-18H2,(H,26,27,28)
InChIKeySMIAUBPOLWEOOU-UHFFFAOYSA-N
MW406.58 g/mol
LogP3.19
Rot. Bonds5

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

4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 66902926) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID66902926
Molecular FormulaC24H34N6
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESc1ccc(CN2CCC(Nc3nc4c(c(N5CCCCCC5)n3)CNCC4)C2)cc1
InChIInChI=1S/C24H34N6/c1-2-7-14-30(13-6-1)23-21-16-25-12-10-22(21)27-24(28-23)26-20-11-15-29(18-20)17-19-8-4-3-5-9-19/h3-5,8-9,20,25H,1-2,6-7,10-18H2,(H,26,27,28)
InChIKeySMIAUBPOLWEOOU-UHFFFAOYSA-N
XLogP3.19
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 53.19
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-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 66902926) is 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is c1ccc(CN2CCC(Nc3nc4c(c(N5CCCCCC5)n3)CNCC4)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is SMIAUBPOLWEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6/c1-2-7-14-30(13-6-1)23-21-16-25-12-10-22(21)27-24(28-23)26-20-11-15-29(18-20)17-19-8-4-3-5-9-19/h3-5,8-9,20,25H,1-2,6-7,10-18H2,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 406.58 g/mol, XLogP of 3.19, 5 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-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 66902926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).