(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine

C21H29N5 — CID 138666273

About (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine

(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine (PubChem CID 138666273) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine.

Molecular Properties

• Compound Name: (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine
• PubChem CID: 138666273
• Molecular Formula: C21H29N5
• Molecular Weight: 351.50 g/mol
• Exact Mass: 351.24
• IUPAC Name: (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine
• SMILES: C=N/C(NC1(C)CC1)=C(\C)C(C(=C)NC1(c2cnccn2)CC1)=C(C)C
• InChI: InChI=1S/C21H29N5/c1-14(2)18(15(3)19(22-6)26-20(5)7-8-20)16(4)25-21(9-10-21)17-13-23-11-12-24-17/h11-13,25-26H,4,6-10H2,1-3,5H3/b19-15-
• InChIKey: KKEPYMGTNRSPMD-CYVLTUHYSA-N
• XLogP: 3.98
• TPSA: 62.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.50
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine?

The IUPAC name of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine (CID 138666273) is (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine.

What is the SMILES notation for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine?

The canonical SMILES for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine is C=N/C(NC1(C)CC1)=C(\C)C(C(=C)NC1(c2cnccn2)CC1)=C(C)C.

What is the InChIKey of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine?

The InChIKey is KKEPYMGTNRSPMD-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H29N5/c1-14(2)18(15(3)19(22-6)26-20(5)7-8-20)16(4)25-21(9-10-21)17-13-23-11-12-24-17/h11-13,25-26H,4,6-10H2,1-3,5H3/b19-15-.

What are the key properties of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine?

(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine has a molecular weight of 351.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-3-propan-2-ylidene-4-N-(1-pyrazin-2-ylcyclopropyl)penta-1,4-diene-1,4-diamine is sourced from PubChem (CID 138666273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).