1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

C22H21N7O — CID 71462712

IUPAC1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H21N7O/c1-2-18(30)28-9-5-7-16(12-28)29-22-19(21(23)25-13-26-22)20(27-29)15-10-14-6-3-4-8-17(14)24-11-15/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H2,23,25,26)/t16-/m1/s1
InChIKeyNGDZQUCMKGSODW-MRXNPFEDSA-N
MW399.46 g/mol
LogP2.97
Rot. Bonds3

About 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 71462712) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID71462712
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H21N7O/c1-2-18(30)28-9-5-7-16(12-28)29-22-19(21(23)25-13-26-22)20(27-29)15-10-14-6-3-4-8-17(14)24-11-15/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H2,23,25,26)/t16-/m1/s1
InChIKeyNGDZQUCMKGSODW-MRXNPFEDSA-N
XLogP2.97
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 71462712) is 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NGDZQUCMKGSODW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-18(30)28-9-5-7-16(12-28)29-22-19(21(23)25-13-26-22)20(27-29)15-10-14-6-3-4-8-17(14)24-11-15/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H2,23,25,26)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 399.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71462712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).