2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C51H49N11O6 — CID 137133722

IUPAC2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(=O)N/N=C4\CC(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8ccccc8)cc7)nn65)N(C(=O)C=C)C4)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
InChIInChI=1S/C51H49N11O6/c1-3-42(63)59-28-33(29-59)39-23-25-54-50-45(47(58-61(39)50)32-17-21-38(22-18-32)68-36-13-9-6-10-14-36)51(66)56-55-34-27-41(60(30-34)43(64)4-2)40-24-26-53-49-44(48(52)65)46(57-62(40)49)31-15-19-37(20-16-31)67-35-11-7-5-8-12-35/h3-22,33,39-41,53-54H,1-2,23-30H2,(H2,52,65)(H,56,66)/b55-34+
InChIKeySIPHZALFMDPHGB-DMKFPROTSA-N
MW912.02 g/mol
LogP7.03
Rot. Bonds13

About 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137133722) has the molecular formula C51H49N11O6 and a molecular weight of 912.02 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137133722
Molecular FormulaC51H49N11O6
Molecular Weight912.02 g/mol
Exact Mass911.39
IUPAC Name2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(=O)N/N=C4\CC(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8ccccc8)cc7)nn65)N(C(=O)C=C)C4)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
InChIInChI=1S/C51H49N11O6/c1-3-42(63)59-28-33(29-59)39-23-25-54-50-45(47(58-61(39)50)32-17-21-38(22-18-32)68-36-13-9-6-10-14-36)51(66)56-55-34-27-41(60(30-34)43(64)4-2)40-24-26-53-49-44(48(52)65)46(57-62(40)49)31-15-19-37(20-16-31)67-35-11-7-5-8-12-35/h3-22,33,39-41,53-54H,1-2,23-30H2,(H2,52,65)(H,56,66)/b55-34+
InChIKeySIPHZALFMDPHGB-DMKFPROTSA-N
XLogP7.03
TPSA203.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.02
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Zanubrutinib
CID 135565884
((plusmn))-Zanubrutinib
CID 135905454
2-(4-Phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983688
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983748
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
(R)-Zanubrutinib
CID 137071299
7-(2-(Methylamino)phenyl)-2-(4-phenoxy phenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928070
7-(3-Acrylamidophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928142
2-[4-(2,4-Difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136970143
tert-Butyl 4-(3-carbamoyl-2-(4-phenoxyphenyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidin-7-yl)piperidine-1-carboxylate
CID 136983686
2-(4-Phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983691
7-(2-(N-methylacrylamido)phenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983730

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137133722) is 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(=O)N/N=C4\CC(C5CCNc6c(C(N)=O)c(-c7ccc(Oc8ccccc8)cc7)nn65)N(C(=O)C=C)C4)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SIPHZALFMDPHGB-DMKFPROTSA-N. The full InChI is InChI=1S/C51H49N11O6/c1-3-42(63)59-28-33(29-59)39-23-25-54-50-45(47(58-61(39)50)32-17-21-38(22-18-32)68-36-13-9-6-10-14-36)51(66)56-55-34-27-41(60(30-34)43(64)4-2)40-24-26-53-49-44(48(52)65)46(57-62(40)49)31-15-19-37(20-16-31)67-35-11-7-5-8-12-35/h3-22,33,39-41,53-54H,1-2,23-30H2,(H2,52,65)(H,56,66)/b55-34+.
What are the key properties of 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 912.02 g/mol, XLogP of 7.03, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-7-[(4E)-4-[[2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]hydrazinylidene]-1-prop-2-enoylpyrrolidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137133722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).