(Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one

C28H35N5O2 — CID 142871227

About (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one

(Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one (PubChem CID 142871227) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one.

Molecular Properties

• Compound Name: (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one
• PubChem CID: 142871227
• Molecular Formula: C28H35N5O2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.28
• IUPAC Name: (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one
• SMILES: CC/C=C\C(=C/CC)CC(=O)N1CCC(Nc2cc(-c3ccccc3O)nc3c(C)cnn23)CC1
• InChI: InChI=1S/C28H35N5O2/c1-4-6-10-21(9-5-2)17-27(35)32-15-13-22(14-16-32)30-26-18-24(23-11-7-8-12-25(23)34)31-28-20(3)19-29-33(26)28/h6-12,18-19,22,30,34H,4-5,13-17H2,1-3H3/b10-6-,21-9+
• InChIKey: HAPDFWWMQQWLSM-CUNHWDNFSA-N
• XLogP: 5.51
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one?

The IUPAC name of (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one (CID 142871227) is (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one.

What is the SMILES notation for (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one?

The canonical SMILES for (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one is CC/C=C\C(=C/CC)CC(=O)N1CCC(Nc2cc(-c3ccccc3O)nc3c(C)cnn23)CC1.

What is the InChIKey of (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one?

The InChIKey is HAPDFWWMQQWLSM-CUNHWDNFSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-4-6-10-21(9-5-2)17-27(35)32-15-13-22(14-16-32)30-26-18-24(23-11-7-8-12-25(23)34)31-28-20(3)19-29-33(26)28/h6-12,18-19,22,30,34H,4-5,13-17H2,1-3H3/b10-6-,21-9+.

What are the key properties of (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one?

(Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one has a molecular weight of 473.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3Z)-1-[4-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-propylidenehept-4-en-1-one is sourced from PubChem (CID 142871227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).