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

C21H19N7O — CID 171358507

IUPAC1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19N7O/c1-2-17(29)27-8-7-15(11-27)28-21-18(20(22)24-12-25-21)19(26-28)14-9-13-5-3-4-6-16(13)23-10-14/h2-6,9-10,12,15H,1,7-8,11H2,(H2,22,24,25)/t15-/m1/s1
InChIKeySJLAAMAKAKHNLF-OAHLLOKOSA-N
MW385.43 g/mol
LogP2.58
Rot. Bonds3

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

1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171358507) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-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)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171358507
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19N7O/c1-2-17(29)27-8-7-15(11-27)28-21-18(20(22)24-12-25-21)19(26-28)14-9-13-5-3-4-6-16(13)23-10-14/h2-6,9-10,12,15H,1,7-8,11H2,(H2,22,24,25)/t15-/m1/s1
InChIKeySJLAAMAKAKHNLF-OAHLLOKOSA-N
XLogP2.58
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.58
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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Related Compounds

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CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-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)pyrrolidin-1-yl]prop-2-en-1-one (CID 171358507) is 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-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)pyrrolidin-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)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[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)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SJLAAMAKAKHNLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N7O/c1-2-17(29)27-8-7-15(11-27)28-21-18(20(22)24-12-25-21)19(26-28)14-9-13-5-3-4-6-16(13)23-10-14/h2-6,9-10,12,15H,1,7-8,11H2,(H2,22,24,25)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 385.43 g/mol, XLogP of 2.58, 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)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171358507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).