N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine

C21H28N6 — CID 128972759

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)C1CCCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C21H28N6/c1-26(15-20-23-11-8-19(22)25-20)18-6-3-12-27(13-9-18)14-17-5-2-4-16-7-10-24-21(16)17/h2,4-5,7-8,10-11,18,24H,3,6,9,12-15H2,1H3,(H2,22,23,25)
InChIKeyILRCMHMEIRQSIY-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.03
Rot. Bonds5

About N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine

N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine (PubChem CID 128972759) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
PubChem CID128972759
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)C1CCCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C21H28N6/c1-26(15-20-23-11-8-19(22)25-20)18-6-3-12-27(13-9-18)14-17-5-2-4-16-7-10-24-21(16)17/h2,4-5,7-8,10-11,18,24H,3,6,9,12-15H2,1H3,(H2,22,23,25)
InChIKeyILRCMHMEIRQSIY-UHFFFAOYSA-N
XLogP3.03
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine (CID 128972759) is N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine is CN(Cc1nccc(N)n1)C1CCCN(Cc2cccc3cc[nH]c23)CC1.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine?
The InChIKey is ILRCMHMEIRQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-26(15-20-23-11-8-19(22)25-20)18-6-3-12-27(13-9-18)14-17-5-2-4-16-7-10-24-21(16)17/h2,4-5,7-8,10-11,18,24H,3,6,9,12-15H2,1H3,(H2,22,23,25).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine?
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine has a molecular weight of 364.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine is sourced from PubChem (CID 128972759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).