3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine

C24H26FN9O — CID 54588445

IUPAC3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
SMILESC[C@@H](Oc1nc(-c2ccnc(N3CCN(C)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C24H26FN9O/c1-16(19-14-18(25)3-4-21(19)34-29-7-8-30-34)35-24-23(26)28-15-20(31-24)17-5-6-27-22(13-17)33-11-9-32(2)10-12-33/h3-8,13-16H,9-12H2,1-2H3,(H2,26,28)/t16-/m1/s1
InChIKeyXJUWTBTVBUAQSB-MRXNPFEDSA-N
MW475.53 g/mol
LogP2.73
Rot. Bonds6

About 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine

3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine (PubChem CID 54588445) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
PubChem CID54588445
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
SMILESC[C@@H](Oc1nc(-c2ccnc(N3CCN(C)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C24H26FN9O/c1-16(19-14-18(25)3-4-21(19)34-29-7-8-30-34)35-24-23(26)28-15-20(31-24)17-5-6-27-22(13-17)33-11-9-32(2)10-12-33/h3-8,13-16H,9-12H2,1-2H3,(H2,26,28)/t16-/m1/s1
InChIKeyXJUWTBTVBUAQSB-MRXNPFEDSA-N
XLogP2.73
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The IUPAC name of 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine (CID 54588445) is 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine is C[C@@H](Oc1nc(-c2ccnc(N3CCN(C)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The InChIKey is XJUWTBTVBUAQSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-16(19-14-18(25)3-4-21(19)34-29-7-8-30-34)35-24-23(26)28-15-20(31-24)17-5-6-27-22(13-17)33-11-9-32(2)10-12-33/h3-8,13-16H,9-12H2,1-2H3,(H2,26,28)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine has a molecular weight of 475.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine is sourced from PubChem (CID 54588445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).