tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C25H30N6O4 — CID 175458762

IUPACtert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCNc1ncnc2c1c(C#Cc1cc(OC)cc(OC)c1)nn2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)30-10-9-17(14-30)31-23-21(22(26-4)27-15-28-23)20(29-31)8-7-16-11-18(33-5)13-19(12-16)34-6/h11-13,15,17H,9-10,14H2,1-6H3,(H,26,27,28)
InChIKeyIPMGBAHBEZPYQK-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 175458762) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID175458762
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCNc1ncnc2c1c(C#Cc1cc(OC)cc(OC)c1)nn2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)30-10-9-17(14-30)31-23-21(22(26-4)27-15-28-23)20(29-31)8-7-16-11-18(33-5)13-19(12-16)34-6/h11-13,15,17H,9-10,14H2,1-6H3,(H,26,27,28)
InChIKeyIPMGBAHBEZPYQK-UHFFFAOYSA-N
XLogP3.47
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 138734924
tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169089395
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175459102
tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 134366088
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164788087
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
(E)-1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(azetidin-1-yl)but-2-en-1-one
CID 138717895
3-[2-[4-amino-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 169089468
tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169103594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 175458762) is tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CNc1ncnc2c1c(C#Cc1cc(OC)cc(OC)c1)nn2C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is IPMGBAHBEZPYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)30-10-9-17(14-30)31-23-21(22(26-4)27-15-28-23)20(29-31)8-7-16-11-18(33-5)13-19(12-16)34-6/h11-13,15,17H,9-10,14H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175458762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).