4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C19H30N6 — CID 56893747

IUPAC4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3CC=CC3)n1)CCN(CC1CCNCC1)CC2
InChIInChI=1S/C19H30N6/c20-19-23-17-8-12-25(13-14-5-9-21-10-6-14)11-7-16(17)18(24-19)22-15-3-1-2-4-15/h1-2,14-15,21H,3-13H2,(H3,20,22,23,24)
InChIKeyVMSWCKYOMPUABU-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.59
Rot. Bonds4

About 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56893747) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56893747
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3CC=CC3)n1)CCN(CC1CCNCC1)CC2
InChIInChI=1S/C19H30N6/c20-19-23-17-8-12-25(13-14-5-9-21-10-6-14)11-7-16(17)18(24-19)22-15-3-1-2-4-15/h1-2,14-15,21H,3-13H2,(H3,20,22,23,24)
InChIKeyVMSWCKYOMPUABU-UHFFFAOYSA-N
XLogP1.59
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 56893747) is 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NC3CC=CC3)n1)CCN(CC1CCNCC1)CC2.
What is the InChIKey of 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is VMSWCKYOMPUABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c20-19-23-17-8-12-25(13-14-5-9-21-10-6-14)11-7-16(17)18(24-19)22-15-3-1-2-4-15/h1-2,14-15,21H,3-13H2,(H3,20,22,23,24).
What are the key properties of 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 342.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56893747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).