4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C21H19ClN8O3 — CID 154358263

IUPAC4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCC=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19ClN8O3/c1-2-3-15(31)29-7-6-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)4-5-14(13)33-21/h2-5,8,10,12H,6-7,9H2,1H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyDDWOKHFHOQZXSM-GFCCVEGCSA-N
MW466.89 g/mol
LogP2.80
Rot. Bonds4

About 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 154358263) has the molecular formula C21H19ClN8O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID154358263
Molecular FormulaC21H19ClN8O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC Name4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCC=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19ClN8O3/c1-2-3-15(31)29-7-6-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)4-5-14(13)33-21/h2-5,8,10,12H,6-7,9H2,1H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyDDWOKHFHOQZXSM-GFCCVEGCSA-N
XLogP2.80
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.80
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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Related Compounds

4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519826
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 121293515
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118519799
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154300800
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519838
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
4-amino-7-chloro-N-(5-methyl-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridine-3-carboxamide
CID 146608416
2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 118519910

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 154358263) is 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CC=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is DDWOKHFHOQZXSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN8O3/c1-2-3-15(31)29-7-6-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)4-5-14(13)33-21/h2-5,8,10,12H,6-7,9H2,1H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1.
What are the key properties of 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 154358263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).