4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

C23H25N9 — CID 142395356

IUPAC4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C23H25N9/c1-2-32-16-19(22(30-32)17-4-3-8-25-14-17)20-7-9-26-23(29-20)28-18-5-6-21(27-15-18)31-12-10-24-11-13-31/h3-9,14-16,24H,2,10-13H2,1H3,(H,26,28,29)
InChIKeyXDFUYBWWTDHONU-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.97
Rot. Bonds6

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 142395356) has the molecular formula C23H25N9 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID142395356
Molecular FormulaC23H25N9
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C23H25N9/c1-2-32-16-19(22(30-32)17-4-3-8-25-14-17)20-7-9-26-23(29-20)28-18-5-6-21(27-15-18)31-12-10-24-11-13-31/h3-9,14-16,24H,2,10-13H2,1H3,(H,26,28,29)
InChIKeyXDFUYBWWTDHONU-UHFFFAOYSA-N
XLogP2.97
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 142395356) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is XDFUYBWWTDHONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9/c1-2-32-16-19(22(30-32)17-4-3-8-25-14-17)20-7-9-26-23(29-20)28-18-5-6-21(27-15-18)31-12-10-24-11-13-31/h3-9,14-16,24H,2,10-13H2,1H3,(H,26,28,29).
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 427.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 142395356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).