4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

C23H23F2N9 — CID 146243291

IUPAC4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESFC(F)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C23H23F2N9/c24-20(25)15-34-14-18(22(32-34)16-2-1-6-27-12-16)19-5-7-28-23(31-19)30-17-3-4-21(29-13-17)33-10-8-26-9-11-33/h1-7,12-14,20,26H,8-11,15H2,(H,28,30,31)
InChIKeyBBAJIAMAMQMXMC-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.22
Rot. Bonds7

About 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 146243291) has the molecular formula C23H23F2N9 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID146243291
Molecular FormulaC23H23F2N9
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESFC(F)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C23H23F2N9/c24-20(25)15-34-14-18(22(32-34)16-2-1-6-27-12-16)19-5-7-28-23(31-19)30-17-3-4-21(29-13-17)33-10-8-26-9-11-33/h1-7,12-14,20,26H,8-11,15H2,(H,28,30,31)
InChIKeyBBAJIAMAMQMXMC-UHFFFAOYSA-N
XLogP3.22
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 146243291) is 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is FC(F)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is BBAJIAMAMQMXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9/c24-20(25)15-34-14-18(22(32-34)16-2-1-6-27-12-16)19-5-7-28-23(31-19)30-17-3-4-21(29-13-17)33-10-8-26-9-11-33/h1-7,12-14,20,26H,8-11,15H2,(H,28,30,31).
What are the key properties of 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 463.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-3-pyridin-3-ylpyrazol-4-yl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 146243291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).