7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C18H26N6S — CID 56909323

IUPAC7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3nccs3)n1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C18H26N6S/c19-18-22-15-6-9-24(12-13-3-1-2-4-13)8-5-14(15)17(23-18)21-11-16-20-7-10-25-16/h7,10,13H,1-6,8-9,11-12H2,(H3,19,21,22,23)
InChIKeySPTJBYSDDWEIMI-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.72
Rot. Bonds5

About 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56909323) has the molecular formula C18H26N6S and a molecular weight of 358.52 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56909323
Molecular FormulaC18H26N6S
Molecular Weight358.52 g/mol
Exact Mass358.19
IUPAC Name7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3nccs3)n1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C18H26N6S/c19-18-22-15-6-9-24(12-13-3-1-2-4-13)8-5-14(15)17(23-18)21-11-16-20-7-10-25-16/h7,10,13H,1-6,8-9,11-12H2,(H3,19,21,22,23)
InChIKeySPTJBYSDDWEIMI-UHFFFAOYSA-N
XLogP2.72
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 56909323) is 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCc3nccs3)n1)CCN(CC1CCCC1)CC2.
What is the InChIKey of 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is SPTJBYSDDWEIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S/c19-18-22-15-6-9-24(12-13-3-1-2-4-13)8-5-14(15)17(23-18)21-11-16-20-7-10-25-16/h7,10,13H,1-6,8-9,11-12H2,(H3,19,21,22,23).
What are the key properties of 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 358.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56909323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).