ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C27H41N7O4 — CID 144908154

About ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 144908154) has the molecular formula C27H41N7O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• PubChem CID: 144908154
• Molecular Formula: C27H41N7O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.32
• IUPAC Name: ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• SMILES: C=CCOC/C(N)=C/N(N)Cc1cc2nc(C)c(CC(=O)OCC)c(N3CCC(C)(OCC=C)CC3)n2n1
• InChI: InChI=1S/C27H41N7O4/c1-6-13-36-19-21(28)17-33(29)18-22-15-24-30-20(4)23(16-25(35)37-8-3)26(34(24)31-22)32-11-9-27(5,10-12-32)38-14-7-2/h6-7,15,17H,1-2,8-14,16,18-19,28-29H2,3-5H3/b21-17-
• InChIKey: QOEAGSHZWOGYPH-FXBPSFAMSA-N
• XLogP: 2.38
• TPSA: 133.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The IUPAC name of ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 144908154) is ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is C=CCOC/C(N)=C/N(N)Cc1cc2nc(C)c(CC(=O)OCC)c(N3CCC(C)(OCC=C)CC3)n2n1.

What is the InChIKey of ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The InChIKey is QOEAGSHZWOGYPH-FXBPSFAMSA-N. The full InChI is InChI=1S/C27H41N7O4/c1-6-13-36-19-21(28)17-33(29)18-22-15-24-30-20(4)23(16-25(35)37-8-3)26(34(24)31-22)32-11-9-27(5,10-12-32)38-14-7-2/h6-7,15,17H,1-2,8-14,16,18-19,28-29H2,3-5H3/b21-17-.

What are the key properties of ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 527.67 g/mol, XLogP of 2.38, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[amino-[(Z)-2-amino-3-prop-2-enoxyprop-1-enyl]amino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 144908154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).