N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

C19H34N6S — CID 90967023

IUPACN-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNc1nc2c(c(N3CCCCCC3)n1)CNCC2
InChIInChI=1S/C19H34N6S/c1-24(13-14-26-2)12-9-21-19-22-17-7-8-20-15-16(17)18(23-19)25-10-5-3-4-6-11-25/h20H,3-15H2,1-2H3,(H,21,22,23)
InChIKeyQIBCFMIHJLYVTP-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.21
Rot. Bonds8

About N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 90967023) has the molecular formula C19H34N6S and a molecular weight of 378.59 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID90967023
Molecular FormulaC19H34N6S
Molecular Weight378.59 g/mol
Exact Mass378.26
IUPAC NameN-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNc1nc2c(c(N3CCCCCC3)n1)CNCC2
InChIInChI=1S/C19H34N6S/c1-24(13-14-26-2)12-9-21-19-22-17-7-8-20-15-16(17)18(23-19)25-10-5-3-4-6-11-25/h20H,3-15H2,1-2H3,(H,21,22,23)
InChIKeyQIBCFMIHJLYVTP-UHFFFAOYSA-N
XLogP2.21
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 90967023) is N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)CCNc1nc2c(c(N3CCCCCC3)n1)CNCC2.
What is the InChIKey of N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is QIBCFMIHJLYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6S/c1-24(13-14-26-2)12-9-21-19-22-17-7-8-20-15-16(17)18(23-19)25-10-5-3-4-6-11-25/h20H,3-15H2,1-2H3,(H,21,22,23).
What are the key properties of N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 378.59 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N'-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 90967023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).