1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine

C29H31Cl2N9 — CID 170708946

About 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine

1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine (PubChem CID 170708946) has the molecular formula C29H31Cl2N9 and a molecular weight of 576.54 g/mol. Its IUPAC name is 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine
• PubChem CID: 170708946
• Molecular Formula: C29H31Cl2N9
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine
• SMILES: [H]/N=C(\c1ccc(N2CC(N)(Cc3cnn4c3CCC4)C2)nn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C29H31Cl2N9/c1-17(27-21(30)13-35-14-22(27)31)9-18-4-5-23(32)20(10-18)28(33)24-6-7-26(38-37-24)39-15-29(34,16-39)11-19-12-36-40-8-2-3-25(19)40/h4-7,10,12-14,17,33H,2-3,8-9,11,15-16,32,34H2,1H3/b33-28-/t17-/m0/s1
• InChIKey: KIJQZKZUUTZHAU-ONNGQMGGSA-N
• XLogP: 4.43
• TPSA: 135.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine?

The IUPAC name of 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine (CID 170708946) is 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine.

What is the SMILES notation for 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine?

The canonical SMILES for 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine is [H]/N=C(\c1ccc(N2CC(N)(Cc3cnn4c3CCC4)C2)nn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine?

The InChIKey is KIJQZKZUUTZHAU-ONNGQMGGSA-N. The full InChI is InChI=1S/C29H31Cl2N9/c1-17(27-21(30)13-35-14-22(27)31)9-18-4-5-23(32)20(10-18)28(33)24-6-7-26(38-37-24)39-15-29(34,16-39)11-19-12-36-40-8-2-3-25(19)40/h4-7,10,12-14,17,33H,2-3,8-9,11,15-16,32,34H2,1H3/b33-28-/t17-/m0/s1.

What are the key properties of 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine?

1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine has a molecular weight of 576.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)azetidin-3-amine is sourced from PubChem (CID 170708946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).