tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H32Cl2N8O4 — CID 173324795

About tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 173324795) has the molecular formula C29H32Cl2N8O4 and a molecular weight of 627.53 g/mol. Its IUPAC name is tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 173324795
• Molecular Formula: C29H32Cl2N8O4
• Molecular Weight: 627.53 g/mol
• Exact Mass: 626.19
• IUPAC Name: tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=C(/C=C(\N=C(C)N)Nc1nccc2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32Cl2N8O4/c1-16(39(26(40)42-28(3,4)5)27(41)43-29(6,7)8)11-23(35-17(2)33)36-25-19-15-38(37-22(19)9-10-34-25)24-20(30)12-18(14-32)13-21(24)31/h9-13,15H,1H2,2-8H3,(H2,33,35)(H,34,36)/b23-11+
• InChIKey: WOPXNUCVTLHXDZ-FOKLQQMPSA-N
• XLogP: 6.92
• TPSA: 160.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 173324795) is tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C(/C=C(\N=C(C)N)Nc1nccc2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WOPXNUCVTLHXDZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C29H32Cl2N8O4/c1-16(39(26(40)42-28(3,4)5)27(41)43-29(6,7)8)11-23(35-17(2)33)36-25-19-15-38(37-22(19)9-10-34-25)24-20(30)12-18(14-32)13-21(24)31/h9-13,15H,1H2,2-8H3,(H2,33,35)(H,34,36)/b23-11+.

What are the key properties of tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 627.53 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 173324795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).