[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C23H26N8O4 — CID 130277047

IUPAC[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(OC(=O)N(C)C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H26N8O4/c1-4-17(32)30-11-5-6-15(12-30)31-21-18(20(24)25-13-26-21)19(28-31)22(33)27-14-7-9-16(10-8-14)35-23(34)29(2)3/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3,(H,27,33)(H2,24,25,26)/t15-/m1/s1
InChIKeyXMZPJPVNUFSIRK-OAHLLOKOSA-N
MW478.51 g/mol
LogP2.07
Rot. Bonds5

About [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 130277047) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID130277047
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(OC(=O)N(C)C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H26N8O4/c1-4-17(32)30-11-5-6-15(12-30)31-21-18(20(24)25-13-26-21)19(28-31)22(33)27-14-7-9-16(10-8-14)35-23(34)29(2)3/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3,(H,27,33)(H2,24,25,26)/t15-/m1/s1
InChIKeyXMZPJPVNUFSIRK-OAHLLOKOSA-N
XLogP2.07
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275764
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275857
4-amino-N-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 170206782
4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 170206780
4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276919
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 169224476
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276371
4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276368
1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175180602
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-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 130277047) is [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(OC(=O)N(C)C)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is XMZPJPVNUFSIRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-4-17(32)30-11-5-6-15(12-30)31-21-18(20(24)25-13-26-21)19(28-31)22(33)27-14-7-9-16(10-8-14)35-23(34)29(2)3/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3,(H,27,33)(H2,24,25,26)/t15-/m1/s1.
What are the key properties of [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 478.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 130277047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).