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

C31H32FN9O — CID 59587994

IUPAC4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(C)C)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C31H32FN9O/c1-21(2)39-12-14-40(15-13-39)27-17-23(16-24(32)18-27)28-10-11-33-31(37-28)36-25-5-7-26(8-6-25)41-20-35-30(38-41)22-4-9-29(42-3)34-19-22/h4-11,16-21H,12-15H2,1-3H3,(H,33,36,37)
InChIKeyKOCKMWFSTIPDOG-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.21
Rot. Bonds8

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

4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 59587994) has the molecular formula C31H32FN9O and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID59587994
Molecular FormulaC31H32FN9O
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(C)C)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C31H32FN9O/c1-21(2)39-12-14-40(15-13-39)27-17-23(16-24(32)18-27)28-10-11-33-31(37-28)36-25-5-7-26(8-6-25)41-20-35-30(38-41)22-4-9-29(42-3)34-19-22/h4-11,16-21H,12-15H2,1-3H3,(H,33,36,37)
InChIKeyKOCKMWFSTIPDOG-UHFFFAOYSA-N
XLogP5.21
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 59587994) is 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-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-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(C)C)CC6)c5)n4)cc3)n2)cn1.
What is the InChIKey of 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is KOCKMWFSTIPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O/c1-21(2)39-12-14-40(15-13-39)27-17-23(16-24(32)18-27)28-10-11-33-31(37-28)36-25-5-7-26(8-6-25)41-20-35-30(38-41)22-4-9-29(42-3)34-19-22/h4-11,16-21H,12-15H2,1-3H3,(H,33,36,37).
What are the key properties of 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 565.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59587994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).