1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C32H32F3N9O2 — CID 71043191

IUPAC1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H32F3N9O2/c1-31(2,3)15-20(16-36)29(45)43-13-5-8-24(17-43)44-28-25(27(37)38-18-39-28)26(42-44)19-9-11-22(12-10-19)40-30(46)41-23-7-4-6-21(14-23)32(33,34)35/h4,6-7,9-12,14-15,18,24H,5,8,13,17H2,1-3H3,(H2,37,38,39)(H2,40,41,46)/b20-15+/t24-/m1/s1
InChIKeyOGFKQZSNHMQBEP-NAENUDGNSA-N
MW631.66 g/mol
LogP6.40
Rot. Bonds5

About 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71043191) has the molecular formula C32H32F3N9O2 and a molecular weight of 631.66 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71043191
Molecular FormulaC32H32F3N9O2
Molecular Weight631.66 g/mol
Exact Mass631.26
IUPAC Name1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C32H32F3N9O2/c1-31(2,3)15-20(16-36)29(45)43-13-5-8-24(17-43)44-28-25(27(37)38-18-39-28)26(42-44)19-9-11-22(12-10-19)40-30(46)41-23-7-4-6-21(14-23)32(33,34)35/h4,6-7,9-12,14-15,18,24H,5,8,13,17H2,1-3H3,(H2,37,38,39)(H2,40,41,46)/b20-15+/t24-/m1/s1
InChIKeyOGFKQZSNHMQBEP-NAENUDGNSA-N
XLogP6.40
TPSA154.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71043191) is 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OGFKQZSNHMQBEP-NAENUDGNSA-N. The full InChI is InChI=1S/C32H32F3N9O2/c1-31(2,3)15-20(16-36)29(45)43-13-5-8-24(17-43)44-28-25(27(37)38-18-39-28)26(42-44)19-9-11-22(12-10-19)40-30(46)41-23-7-4-6-21(14-23)32(33,34)35/h4,6-7,9-12,14-15,18,24H,5,8,13,17H2,1-3H3,(H2,37,38,39)(H2,40,41,46)/b20-15+/t24-/m1/s1.
What are the key properties of 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 631.66 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71043191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).