4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C25H29FN8O3 — CID 130275249

IUPAC4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3cc(F)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1
InChIInChI=1S/C25H29FN8O3/c1-5-19(35)33-8-6-7-16(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-18-11-17(26)15(9-14(18)2)10-20(36)32(3)4/h5,9,11,13,16H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t16-/m1/s1
InChIKeyNBCCEOJBZTYXCA-MRXNPFEDSA-N
MW508.56 g/mol
LogP2.09
Rot. Bonds6

About 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130275249) has the molecular formula C25H29FN8O3 and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID130275249
Molecular FormulaC25H29FN8O3
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3cc(F)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1
InChIInChI=1S/C25H29FN8O3/c1-5-19(35)33-8-6-7-16(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-18-11-17(26)15(9-14(18)2)10-20(36)32(3)4/h5,9,11,13,16H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t16-/m1/s1
InChIKeyNBCCEOJBZTYXCA-MRXNPFEDSA-N
XLogP2.09
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130275249) is 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3cc(F)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is NBCCEOJBZTYXCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29FN8O3/c1-5-19(35)33-8-6-7-16(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-18-11-17(26)15(9-14(18)2)10-20(36)32(3)4/h5,9,11,13,16H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t16-/m1/s1.
What are the key properties of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130275249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).