(3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol

C27H32N10O — CID 170627621

About (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol

(3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol (PubChem CID 170627621) has the molecular formula C27H32N10O and a molecular weight of 512.62 g/mol. Its IUPAC name is (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol.

Molecular Properties

• Compound Name: (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol
• PubChem CID: 170627621
• Molecular Formula: C27H32N10O
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.28
• IUPAC Name: (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol
• SMILES: C=C/C(O)=C(\C=C/C)c1cc(N2CCN(c3ccnc(C#CCNc4ccn(C)n4)n3)C[C@@H]2C)c(N)nn1
• InChI: InChI=1S/C27H32N10O/c1-5-8-20(23(38)6-2)21-17-22(27(28)33-32-21)37-16-15-36(18-19(37)3)26-10-13-30-24(31-26)9-7-12-29-25-11-14-35(4)34-25/h5-6,8,10-11,13-14,17,19,38H,2,12,15-16,18H2,1,3-4H3,(H2,28,33)(H,29,34)/b8-5-,23-20-/t19-/m0/s1
• InChIKey: DLGATKFXZDBLEB-ISUOERLMSA-N
• XLogP: 2.79
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol?

The IUPAC name of (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol (CID 170627621) is (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol.

What is the SMILES notation for (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol?

The canonical SMILES for (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol is C=C/C(O)=C(\C=C/C)c1cc(N2CCN(c3ccnc(C#CCNc4ccn(C)n4)n3)C[C@@H]2C)c(N)nn1.

What is the InChIKey of (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol?

The InChIKey is DLGATKFXZDBLEB-ISUOERLMSA-N. The full InChI is InChI=1S/C27H32N10O/c1-5-8-20(23(38)6-2)21-17-22(27(28)33-32-21)37-16-15-36(18-19(37)3)26-10-13-30-24(31-26)9-7-12-29-25-11-14-35(4)34-25/h5-6,8,10-11,13-14,17,19,38H,2,12,15-16,18H2,1,3-4H3,(H2,28,33)(H,29,34)/b8-5-,23-20-/t19-/m0/s1.

What are the key properties of (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol?

(3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol has a molecular weight of 512.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-4-[6-amino-5-[(2S)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 170627621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).