N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine

C20H19N7O2 — CID 66501874

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cnc2ncnn12
InChIInChI=1S/C20H19N7O2/c1-13-15(11-23-20-24-12-25-27(13)20)16-5-6-21-19(26-16)22-10-14-3-4-17-18(9-14)29-8-2-7-28-17/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,21,22,26)
InChIKeyFVPDKMSISIAMQM-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.66
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine (PubChem CID 66501874) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
PubChem CID66501874
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cnc2ncnn12
InChIInChI=1S/C20H19N7O2/c1-13-15(11-23-20-24-12-25-27(13)20)16-5-6-21-19(26-16)22-10-14-3-4-17-18(9-14)29-8-2-7-28-17/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,21,22,26)
InChIKeyFVPDKMSISIAMQM-UHFFFAOYSA-N
XLogP2.66
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine (CID 66501874) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine is Cc1c(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cnc2ncnn12.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine?
The InChIKey is FVPDKMSISIAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-13-15(11-23-20-24-12-25-27(13)20)16-5-6-21-19(26-16)22-10-14-3-4-17-18(9-14)29-8-2-7-28-17/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,21,22,26).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine has a molecular weight of 389.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 66501874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).