1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

C23H22N6O — CID 150009844

IUPAC1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC[C@@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O/c1-14(2)23(30)28-8-7-17(11-28)29-12-18(20-21(24)26-13-27-22(20)29)16-9-15-5-3-4-6-19(15)25-10-16/h3-6,9-10,12-13,17H,1,7-8,11H2,2H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyDDAUJJZVIPDXAJ-QGZVFWFLSA-N
MW398.47 g/mol
LogP3.58
Rot. Bonds3

About 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 150009844) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID150009844
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC[C@@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O/c1-14(2)23(30)28-8-7-17(11-28)29-12-18(20-21(24)26-13-27-22(20)29)16-9-15-5-3-4-6-19(15)25-10-16/h3-6,9-10,12-13,17H,1,7-8,11H2,2H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyDDAUJJZVIPDXAJ-QGZVFWFLSA-N
XLogP3.58
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 150615182
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
6-methyl-5-quinolin-3-yl-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-amine;prop-2-enamide
CID 144794394
7-butyl-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 150330837
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71208910
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
(4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl)-tert-butylcarbamic acid
CID 121293423

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 150009844) is 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC[C@@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is DDAUJJZVIPDXAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14(2)23(30)28-8-7-17(11-28)29-12-18(20-21(24)26-13-27-22(20)29)16-9-15-5-3-4-6-19(15)25-10-16/h3-6,9-10,12-13,17H,1,7-8,11H2,2H3,(H2,24,26,27)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 398.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 150009844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).