1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one

C25H32N6O — CID 90411973

IUPAC1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
SMILESCN1CCC(c2cc3c(-c4cccc(N(C)CCN5CCCC5=O)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H32N6O/c1-29-13-9-18(10-14-29)22-17-20-19(8-11-26-25(20)28-22)21-5-3-6-23(27-21)30(2)15-16-31-12-4-7-24(31)32/h3,5-6,8,11,17-18H,4,7,9-10,12-16H2,1-2H3,(H,26,28)
InChIKeyBBRUVYBRRVBIJX-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.49
Rot. Bonds6

About 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one

1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one (PubChem CID 90411973) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
PubChem CID90411973
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
SMILESCN1CCC(c2cc3c(-c4cccc(N(C)CCN5CCCC5=O)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H32N6O/c1-29-13-9-18(10-14-29)22-17-20-19(8-11-26-25(20)28-22)21-5-3-6-23(27-21)30(2)15-16-31-12-4-7-24(31)32/h3,5-6,8,11,17-18H,4,7,9-10,12-16H2,1-2H3,(H,26,28)
InChIKeyBBRUVYBRRVBIJX-UHFFFAOYSA-N
XLogP3.49
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one (CID 90411973) is 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one is CN1CCC(c2cc3c(-c4cccc(N(C)CCN5CCCC5=O)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one?
The InChIKey is BBRUVYBRRVBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-29-13-9-18(10-14-29)22-17-20-19(8-11-26-25(20)28-22)21-5-3-6-23(27-21)30(2)15-16-31-12-4-7-24(31)32/h3,5-6,8,11,17-18H,4,7,9-10,12-16H2,1-2H3,(H,26,28).
What are the key properties of 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one?
1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one has a molecular weight of 432.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 90411973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).