2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C17H21N7S — CID 56893817

IUPAC2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCn3cccn3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H21N7S/c1-13-21-15-4-10-23(17-19-7-12-25-17)9-3-14(15)16(22-13)18-6-11-24-8-2-5-20-24/h2,5,7-8,12H,3-4,6,9-11H2,1H3,(H,18,21,22)
InChIKeyLKKYOFMGARTIHD-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.16
Rot. Bonds5

About 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56893817) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56893817
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC Name2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCn3cccn3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H21N7S/c1-13-21-15-4-10-23(17-19-7-12-25-17)9-3-14(15)16(22-13)18-6-11-24-8-2-5-20-24/h2,5,7-8,12H,3-4,6,9-11H2,1H3,(H,18,21,22)
InChIKeyLKKYOFMGARTIHD-UHFFFAOYSA-N
XLogP2.16
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56893817) is 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCn3cccn3)n1)CCN(c1nccs1)CC2.
What is the InChIKey of 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is LKKYOFMGARTIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/c1-13-21-15-4-10-23(17-19-7-12-25-17)9-3-14(15)16(22-13)18-6-11-24-8-2-5-20-24/h2,5,7-8,12H,3-4,6,9-11H2,1H3,(H,18,21,22).
What are the key properties of 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 355.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56893817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).