4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C22H22N8O4 — CID 118519782

IUPAC4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(OC)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N8O4/c1-3-16(31)29-8-4-5-12(10-29)30-20-17(19(23)24-11-25-20)18(28-30)21(32)27-22-26-14-9-13(33-2)6-7-15(14)34-22/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyFRFQVYUNXQOOMM-GFCCVEGCSA-N
MW462.47 g/mol
LogP2.16
Rot. Bonds5

About 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519782) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519782
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(OC)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N8O4/c1-3-16(31)29-8-4-5-12(10-29)30-20-17(19(23)24-11-25-20)18(28-30)21(32)27-22-26-14-9-13(33-2)6-7-15(14)34-22/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyFRFQVYUNXQOOMM-GFCCVEGCSA-N
XLogP2.16
TPSA154.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519782) is 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-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-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-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)Nc3nc4cc(OC)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is FRFQVYUNXQOOMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-3-16(31)29-8-4-5-12(10-29)30-20-17(19(23)24-11-25-20)18(28-30)21(32)27-22-26-14-9-13(33-2)6-7-15(14)34-22/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1.
What are the key properties of 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-methoxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).