7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H49N9O6 — CID 175767633

About 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175767633) has the molecular formula C42H49N9O6 and a molecular weight of 775.91 g/mol. Its IUPAC name is 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175767633
• Molecular Formula: C42H49N9O6
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.38
• IUPAC Name: 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(/C=C/C(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCOCCNc1ccc(N2CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C42H49N9O6/c1-48(26-28-56-27-21-44-31-9-11-32(12-10-31)50-25-18-36(52)46-42(50)55)22-19-37(53)49-23-16-29(17-24-49)35-15-20-45-41-38(40(43)54)39(47-51(35)41)30-7-13-34(14-8-30)57-33-5-3-2-4-6-33/h2-14,19,22,29,35,44-45H,15-18,20-21,23-28H2,1H3,(H2,43,54)(H,46,52,55)/b22-19+
• InChIKey: YCZCRXHCGOCVIV-ZBJSNUHESA-N
• XLogP: 5.06
• TPSA: 176.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175767633) is 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(/C=C/C(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1)CCOCCNc1ccc(N2CCC(=O)NC2=O)cc1.

What is the InChIKey of 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YCZCRXHCGOCVIV-ZBJSNUHESA-N. The full InChI is InChI=1S/C42H49N9O6/c1-48(26-28-56-27-21-44-31-9-11-32(12-10-31)50-25-18-36(52)46-42(50)55)22-19-37(53)49-23-16-29(17-24-49)35-15-20-45-41-38(40(43)54)39(47-51(35)41)30-7-13-34(14-8-30)57-33-5-3-2-4-6-33/h2-14,19,22,29,35,44-45H,15-18,20-21,23-28H2,1H3,(H2,43,54)(H,46,52,55)/b22-19+.

What are the key properties of 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 775.91 g/mol, XLogP of 5.06, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(E)-3-[2-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)anilino]ethoxy]ethyl-methylamino]prop-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175767633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).