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

C25H29ClN8O4 — CID 130275825

IUPAC4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-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(Cl)c(CC(=O)N(C)C)cc3OC)c3c(N)ncnc32)C1
InChIInChI=1S/C25H29ClN8O4/c1-5-19(35)33-8-6-7-15(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-17-11-16(26)14(9-18(17)38-4)10-20(36)32(2)3/h5,9,11,13,15H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t15-/m1/s1
InChIKeyOXHYILUAJQYGEO-OAHLLOKOSA-N
MW541.01 g/mol
LogP2.30
Rot. Bonds7

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

4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130275825) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID130275825
Molecular FormulaC25H29ClN8O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Name4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-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(Cl)c(CC(=O)N(C)C)cc3OC)c3c(N)ncnc32)C1
InChIInChI=1S/C25H29ClN8O4/c1-5-19(35)33-8-6-7-15(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-17-11-16(26)14(9-18(17)38-4)10-20(36)32(2)3/h5,9,11,13,15H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t15-/m1/s1
InChIKeyOXHYILUAJQYGEO-OAHLLOKOSA-N
XLogP2.30
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130275825) is 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-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(Cl)c(CC(=O)N(C)C)cc3OC)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is OXHYILUAJQYGEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29ClN8O4/c1-5-19(35)33-8-6-7-15(12-33)34-24-21(23(27)28-13-29-24)22(31-34)25(37)30-17-11-16(26)14(9-18(17)38-4)10-20(36)32(2)3/h5,9,11,13,15H,1,6-8,10,12H2,2-4H3,(H,30,37)(H2,27,28,29)/t15-/m1/s1.
What are the key properties of 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 541.01 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130275825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).