6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide

C37H43N13O5 — CID 177347536

About 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide

6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide (PubChem CID 177347536) has the molecular formula C37H43N13O5 and a molecular weight of 749.84 g/mol. Its IUPAC name is 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 177347536
• Molecular Formula: C37H43N13O5
• Molecular Weight: 749.84 g/mol
• Exact Mass: 749.35
• IUPAC Name: 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
• SMILES: C/N=C/C=C(\N)C(=O)Nc1cc(Nc2cccc3c2N(C)C(C)c2c-3cnn2C2CN(C(O)(O)c3cccc(C(=O)N4CCCC4)n3)C2)c(C(=O)NC)nn1
• InChI: InChI=1S/C37H43N13O5/c1-21-32-24(18-41-50(32)22-19-49(20-22)37(54,55)29-12-8-11-27(43-29)36(53)48-15-5-6-16-48)23-9-7-10-26(33(23)47(21)4)42-28-17-30(45-46-31(28)35(52)40-3)44-34(51)25(38)13-14-39-2/h7-14,17-18,21-22,54-55H,5-6,15-16,19-20,38H2,1-4H3,(H,40,52)(H2,42,44,45,51)/b25-13-,39-14+
• InChIKey: IKQTZGPYTYJRMB-JNXNAHIGSA-N
• XLogP: 1.72
• TPSA: 232.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.84
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide (CID 177347536) is 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide is C/N=C/C=C(\N)C(=O)Nc1cc(Nc2cccc3c2N(C)C(C)c2c-3cnn2C2CN(C(O)(O)c3cccc(C(=O)N4CCCC4)n3)C2)c(C(=O)NC)nn1.

What is the InChIKey of 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide?

The InChIKey is IKQTZGPYTYJRMB-JNXNAHIGSA-N. The full InChI is InChI=1S/C37H43N13O5/c1-21-32-24(18-41-50(32)22-19-49(20-22)37(54,55)29-12-8-11-27(43-29)36(53)48-15-5-6-16-48)23-9-7-10-26(33(23)47(21)4)42-28-17-30(45-46-31(28)35(52)40-3)44-34(51)25(38)13-14-39-2/h7-14,17-18,21-22,54-55H,5-6,15-16,19-20,38H2,1-4H3,(H,40,52)(H2,42,44,45,51)/b25-13-,39-14+.

What are the key properties of 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide?

6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide has a molecular weight of 749.84 g/mol, XLogP of 1.72, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 177347536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).