4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C30H30FN9O — CID 25221141

IUPAC4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1
InChIInChI=1S/C30H30FN9O/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36)
InChIKeyBIKNSBIQCVUNDP-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.82
Rot. Bonds8

About 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25221141) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25221141
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1
InChIInChI=1S/C30H30FN9O/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36)
InChIKeyBIKNSBIQCVUNDP-UHFFFAOYSA-N
XLogP4.82
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25221141) is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1.
What is the InChIKey of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is BIKNSBIQCVUNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36).
What are the key properties of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 551.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).