2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

C17H20N6O — CID 135962854

IUPAC2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H20N6O/c1-23-7-4-11(5-8-23)20-17-21-14(9-15(24)22-17)13-10-19-16-12(13)3-2-6-18-16/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,19)(H2,20,21,22,24)
InChIKeyQYXQYZTXEISTSA-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.82
Rot. Bonds3

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

2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135962854) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID135962854
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIInChI=1S/C17H20N6O/c1-23-7-4-11(5-8-23)20-17-21-14(9-15(24)22-17)13-10-19-16-12(13)3-2-6-18-16/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,19)(H2,20,21,22,24)
InChIKeyQYXQYZTXEISTSA-UHFFFAOYSA-N
XLogP1.82
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (CID 135962854) is 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is QYXQYZTXEISTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-23-7-4-11(5-8-23)20-17-21-14(9-15(24)22-17)13-10-19-16-12(13)3-2-6-18-16/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,19)(H2,20,21,22,24).
What are the key properties of 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 324.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135962854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).