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

C29H23ClF3N7O3 — CID 169089468

IUPAC3-[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
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H23ClF3N7O3/c1-3-24(41)39-9-8-19(14-39)40-27-25(26(34)35-15-36-27)23(38-40)7-4-16-10-17(12-20(11-16)43-2)28(42)37-18-5-6-22(30)21(13-18)29(31,32)33/h3,5-6,10-13,15,19H,1,8-9,14H2,2H3,(H,37,42)(H2,34,35,36)/t19-/m0/s1
InChIKeyHVKRRCQQYGGAPS-IBGZPJMESA-N
MW610.00 g/mol
LogP4.70
Rot. Bonds5

About 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

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 (PubChem CID 169089468) has the molecular formula C29H23ClF3N7O3 and a molecular weight of 610.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169089468
Molecular FormulaC29H23ClF3N7O3
Molecular Weight610.00 g/mol
Exact Mass609.15
IUPAC Name3-[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
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H23ClF3N7O3/c1-3-24(41)39-9-8-19(14-39)40-27-25(26(34)35-15-36-27)23(38-40)7-4-16-10-17(12-20(11-16)43-2)28(42)37-18-5-6-22(30)21(13-18)29(31,32)33/h3,5-6,10-13,15,19H,1,8-9,14H2,2H3,(H,37,42)(H2,34,35,36)/t19-/m0/s1
InChIKeyHVKRRCQQYGGAPS-IBGZPJMESA-N
XLogP4.70
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.00
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674
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
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175458970
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164788087
1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459206
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419266
tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175458762
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170388805
1-[(3R)-3-[4-amino-3-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 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?
The InChIKey is HVKRRCQQYGGAPS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H23ClF3N7O3/c1-3-24(41)39-9-8-19(14-39)40-27-25(26(34)35-15-36-27)23(38-40)7-4-16-10-17(12-20(11-16)43-2)28(42)37-18-5-6-22(30)21(13-18)29(31,32)33/h3,5-6,10-13,15,19H,1,8-9,14H2,2H3,(H,37,42)(H2,34,35,36)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).