N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide

C19H23N7O3S — CID 175019262

IUPACN-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(C#CCNS(=O)(=O)C3CC3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H23N7O3S/c1-2-16(27)25-10-4-5-13(11-25)26-19-17(18(20)21-12-22-19)15(24-26)6-3-9-23-30(28,29)14-7-8-14/h2,12-14,23H,1,4-5,7-11H2,(H2,20,21,22)
InChIKeyLINILFRMUUJPNT-UHFFFAOYSA-N
MW429.51 g/mol
LogP0.19
Rot. Bonds5

About N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide

N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide (PubChem CID 175019262) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
PubChem CID175019262
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC NameN-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(C#CCNS(=O)(=O)C3CC3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H23N7O3S/c1-2-16(27)25-10-4-5-13(11-25)26-19-17(18(20)21-12-22-19)15(24-26)6-3-9-23-30(28,29)14-7-8-14/h2,12-14,23H,1,4-5,7-11H2,(H2,20,21,22)
InChIKeyLINILFRMUUJPNT-UHFFFAOYSA-N
XLogP0.19
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.19
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

N-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664
1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496714
1-[(3R)-3-[4-amino-3-(3-phenylmethoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496659
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175142062
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177
1-[3-[4-amino-3-[3-(3-chloro-2-fluorophenoxy)prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175018855
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide
CID 141496692
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
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
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
CID 118401320
1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496727

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide (CID 175019262) is N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide is C=CC(=O)N1CCCC(n2nc(C#CCNS(=O)(=O)C3CC3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide?
The InChIKey is LINILFRMUUJPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-2-16(27)25-10-4-5-13(11-25)26-19-17(18(20)21-12-22-19)15(24-26)6-3-9-23-30(28,29)14-7-8-14/h2,12-14,23H,1,4-5,7-11H2,(H2,20,21,22).
What are the key properties of N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide?
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide is sourced from PubChem (CID 175019262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).