4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine

C27H26F2N8 — CID 67149956

IUPAC4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
SMILESC=C(Cc1ccc(F)cc1F)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIInChI=1S/C27H26F2N8/c1-18(12-19-2-3-21(28)14-23(19)29)34-22-15-24(35-25(16-22)36-26-17-31-6-7-32-26)20-4-5-33-27(13-20)37-10-8-30-9-11-37/h2-7,13-17,30H,1,8-12H2,(H2,32,34,35,36)
InChIKeyBYZJLJVLSXBRRV-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.53
Rot. Bonds8

About 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine

4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine (PubChem CID 67149956) has the molecular formula C27H26F2N8 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
PubChem CID67149956
Molecular FormulaC27H26F2N8
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
SMILESC=C(Cc1ccc(F)cc1F)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIInChI=1S/C27H26F2N8/c1-18(12-19-2-3-21(28)14-23(19)29)34-22-15-24(35-25(16-22)36-26-17-31-6-7-32-26)20-4-5-33-27(13-20)37-10-8-30-9-11-37/h2-7,13-17,30H,1,8-12H2,(H2,32,34,35,36)
InChIKeyBYZJLJVLSXBRRV-UHFFFAOYSA-N
XLogP4.53
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine (CID 67149956) is 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine is C=C(Cc1ccc(F)cc1F)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1.
What is the InChIKey of 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine?
The InChIKey is BYZJLJVLSXBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8/c1-18(12-19-2-3-21(28)14-23(19)29)34-22-15-24(35-25(16-22)36-26-17-31-6-7-32-26)20-4-5-33-27(13-20)37-10-8-30-9-11-37/h2-7,13-17,30H,1,8-12H2,(H2,32,34,35,36).
What are the key properties of 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine?
4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine has a molecular weight of 500.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine is sourced from PubChem (CID 67149956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).