4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C21H24N8 — CID 44593990

IUPAC4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28)
InChIKeyUSULOOHPZFLJHY-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.95
Rot. Bonds4

About 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 44593990) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID44593990
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28)
InChIKeyUSULOOHPZFLJHY-UHFFFAOYSA-N
XLogP2.95
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 44593990) is 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1.
What is the InChIKey of 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is USULOOHPZFLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28).
What are the key properties of 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 388.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 44593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).