1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol

C25H30FN5O — CID 91163574

IUPAC1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol
SMILESC=C(c1nc(-c2ccc(C(O)C(C)C)cc2)cnc1N)C(N)c1ccc(CNC)c(F)c1
InChIInChI=1S/C25H30FN5O/c1-14(2)24(32)17-7-5-16(6-8-17)21-13-30-25(28)23(31-21)15(3)22(27)18-9-10-19(12-29-4)20(26)11-18/h5-11,13-14,22,24,29,32H,3,12,27H2,1-2,4H3,(H2,28,30)
InChIKeyQVXPLWPRROSRHS-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.99
Rot. Bonds8

About 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol

1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol (PubChem CID 91163574) has the molecular formula C25H30FN5O and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol
PubChem CID91163574
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC Name1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol
SMILESC=C(c1nc(-c2ccc(C(O)C(C)C)cc2)cnc1N)C(N)c1ccc(CNC)c(F)c1
InChIInChI=1S/C25H30FN5O/c1-14(2)24(32)17-7-5-16(6-8-17)21-13-30-25(28)23(31-21)15(3)22(27)18-9-10-19(12-29-4)20(26)11-18/h5-11,13-14,22,24,29,32H,3,12,27H2,1-2,4H3,(H2,28,30)
InChIKeyQVXPLWPRROSRHS-UHFFFAOYSA-N
XLogP3.99
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol (CID 91163574) is 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol is C=C(c1nc(-c2ccc(C(O)C(C)C)cc2)cnc1N)C(N)c1ccc(CNC)c(F)c1.
What is the InChIKey of 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol?
The InChIKey is QVXPLWPRROSRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O/c1-14(2)24(32)17-7-5-16(6-8-17)21-13-30-25(28)23(31-21)15(3)22(27)18-9-10-19(12-29-4)20(26)11-18/h5-11,13-14,22,24,29,32H,3,12,27H2,1-2,4H3,(H2,28,30).
What are the key properties of 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol?
1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol has a molecular weight of 435.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 91163574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).