5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

C31H36FN7OS — CID 88911208

IUPAC5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1
InChIInChI=1S/C31H36FN7OS/c1-4-33-31-37-28(21-15-20(2)16-24(17-21)40-3)29(41-31)26-10-11-34-30(36-26)35-22-8-9-27(25(32)18-22)39-14-13-38-12-6-5-7-23(38)19-39/h8-11,15-18,23H,4-7,12-14,19H2,1-3H3,(H,33,37)(H,34,35,36)
InChIKeyLOPKJJROXJTDTL-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.57
Rot. Bonds8

About 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 88911208) has the molecular formula C31H36FN7OS and a molecular weight of 573.74 g/mol. Its IUPAC name is 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
PubChem CID88911208
Molecular FormulaC31H36FN7OS
Molecular Weight573.74 g/mol
Exact Mass573.27
IUPAC Name5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1
InChIInChI=1S/C31H36FN7OS/c1-4-33-31-37-28(21-15-20(2)16-24(17-21)40-3)29(41-31)26-10-11-34-30(36-26)35-22-8-9-27(25(32)18-22)39-14-13-38-12-6-5-7-23(38)19-39/h8-11,15-18,23H,4-7,12-14,19H2,1-3H3,(H,33,37)(H,34,35,36)
InChIKeyLOPKJJROXJTDTL-UHFFFAOYSA-N
XLogP6.57
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (CID 88911208) is 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)s1.
What is the InChIKey of 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is LOPKJJROXJTDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7OS/c1-4-33-31-37-28(21-15-20(2)16-24(17-21)40-3)29(41-31)26-10-11-34-30(36-26)35-22-8-9-27(25(32)18-22)39-14-13-38-12-6-5-7-23(38)19-39/h8-11,15-18,23H,4-7,12-14,19H2,1-3H3,(H,33,37)(H,34,35,36).
What are the key properties of 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?
5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 573.74 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 88911208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).