1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C25H26N6O — CID 110130603

IUPAC1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESNc1cc(-c2cncnc2C2CCN(C(=O)CCCc3c[nH]c4ccccc34)C2)ccn1
InChIInChI=1S/C25H26N6O/c26-23-12-17(8-10-28-23)21-14-27-16-30-25(21)19-9-11-31(15-19)24(32)7-3-4-18-13-29-22-6-2-1-5-20(18)22/h1-2,5-6,8,10,12-14,16,19,29H,3-4,7,9,11,15H2,(H2,26,28)
InChIKeyKBNDWSKWLWUWEU-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 110130603) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID110130603
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESNc1cc(-c2cncnc2C2CCN(C(=O)CCCc3c[nH]c4ccccc34)C2)ccn1
InChIInChI=1S/C25H26N6O/c26-23-12-17(8-10-28-23)21-14-27-16-30-25(21)19-9-11-31(15-19)24(32)7-3-4-18-13-29-22-6-2-1-5-20(18)22/h1-2,5-6,8,10,12-14,16,19,29H,3-4,7,9,11,15H2,(H2,26,28)
InChIKeyKBNDWSKWLWUWEU-UHFFFAOYSA-N
XLogP3.94
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 127248630
1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 125013341
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-(1H-indol-3-yl)-1-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
CID 110214035
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
3-(1H-indol-3-yl)-1-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 110115033
3-(1H-indol-3-yl)-1-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
CID 155983427
1-[2-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]morpholin-4-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 110092846
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
CID 46950422
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 110130603) is 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is Nc1cc(-c2cncnc2C2CCN(C(=O)CCCc3c[nH]c4ccccc34)C2)ccn1.
What is the InChIKey of 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is KBNDWSKWLWUWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c26-23-12-17(8-10-28-23)21-14-27-16-30-25(21)19-9-11-31(15-19)24(32)7-3-4-18-13-29-22-6-2-1-5-20(18)22/h1-2,5-6,8,10,12-14,16,19,29H,3-4,7,9,11,15H2,(H2,26,28).
What are the key properties of 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 426.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 110130603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).