2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H47ClN10O6 — CID 137092502

About 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137092502) has the molecular formula C46H47ClN10O6 and a molecular weight of 871.40 g/mol. Its IUPAC name is 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137092502
• Molecular Formula: C46H47ClN10O6
• Molecular Weight: 871.40 g/mol
• Exact Mass: 870.34
• IUPAC Name: 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4C4C(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8cccc(Cl)c8)cc7)nn65)CN4C(=O)C=C)cc3)nn21
• InChI: InChI=1S/C46H47ClN10O6/c1-3-36(58)52-22-29-16-18-50-45-38(43(48)60)40(53-56(29)45)25-8-12-30(13-9-25)62-24-27-20-33(27)42-34(23-55(42)37(59)4-2)35-17-19-51-46-39(44(49)61)41(54-57(35)46)26-10-14-31(15-11-26)63-32-7-5-6-28(47)21-32/h3-15,21,27,29,33-35,42,50-51H,1-2,16-20,22-24H2,(H2,48,60)(H2,49,61)(H,52,58)
• InChIKey: PENPTYOGBFGASP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 213.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.40
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137092502) is 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4C4C(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8cccc(Cl)c8)cc7)nn65)CN4C(=O)C=C)cc3)nn21.

What is the InChIKey of 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PENPTYOGBFGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClN10O6/c1-3-36(58)52-22-29-16-18-50-45-38(43(48)60)40(53-56(29)45)25-8-12-30(13-9-25)62-24-27-20-33(27)42-34(23-55(42)37(59)4-2)35-17-19-51-46-39(44(49)61)41(54-57(35)46)26-10-14-31(15-11-26)63-32-7-5-6-28(47)21-32/h3-15,21,27,29,33-35,42,50-51H,1-2,16-20,22-24H2,(H2,48,60)(H2,49,61)(H,52,58).

What are the key properties of 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 871.40 g/mol, XLogP of 5.80, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[3-carbamoyl-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]-1-prop-2-enoylazetidin-2-yl]cyclopropyl]methoxy]phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137092502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).