N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C34H38F4N6O4 — CID 123179956

IUPACN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37FN6O2.C2HF3O2/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39;3-2(4,5)1(6)7/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36);(H,6,7)
InChIKeyANNPKEBSJPZXOR-UHFFFAOYSA-N
MW670.71 g/mol
LogP7.26
Rot. Bonds8

About N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 123179956) has the molecular formula C34H38F4N6O4 and a molecular weight of 670.71 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID123179956
Molecular FormulaC34H38F4N6O4
Molecular Weight670.71 g/mol
Exact Mass670.29
IUPAC NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37FN6O2.C2HF3O2/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39;3-2(4,5)1(6)7/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36);(H,6,7)
InChIKeyANNPKEBSJPZXOR-UHFFFAOYSA-N
XLogP7.26
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 123179956) is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN5CCCCC5C4)c(F)c3)n2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ANNPKEBSJPZXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O2.C2HF3O2/c1-4-7-29-37-30(22-16-21(2)17-25(18-22)40-3)31(41-29)27-11-12-34-32(36-27)35-23-9-10-28(26(33)19-23)39-15-14-38-13-6-5-8-24(38)20-39;3-2(4,5)1(6)7/h9-12,16-19,24H,4-8,13-15,20H2,1-3H3,(H,34,35,36);(H,6,7).
What are the key properties of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 670.71 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123179956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).