4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C26H28F4N6O2 — CID 168744495

IUPAC4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CC)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C26H28F4N6O2/c1-5-17-14-35(24-23-22(34(4)25(37)33-24)10-7-16(12-31)32-23)15(3)13-36(17)21(6-2)19-9-8-18(11-20(19)27)38-26(28,29)30/h7-11,15,17,21H,5-6,13-14H2,1-4H3/t15-,17?,21?/m0/s1
InChIKeyHCQQDSSLNZIMOY-NNDYNSRJSA-N
MW532.54 g/mol
LogP4.68
Rot. Bonds6

About 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 168744495) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID168744495
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CC)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C26H28F4N6O2/c1-5-17-14-35(24-23-22(34(4)25(37)33-24)10-7-16(12-31)32-23)15(3)13-36(17)21(6-2)19-9-8-18(11-20(19)27)38-26(28,29)30/h7-11,15,17,21H,5-6,13-14H2,1-4H3/t15-,17?,21?/m0/s1
InChIKeyHCQQDSSLNZIMOY-NNDYNSRJSA-N
XLogP4.68
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 168744495) is 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CC)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is HCQQDSSLNZIMOY-NNDYNSRJSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c1-5-17-14-35(24-23-22(34(4)25(37)33-24)10-7-16(12-31)32-23)15(3)13-36(17)21(6-2)19-9-8-18(11-20(19)27)38-26(28,29)30/h7-11,15,17,21H,5-6,13-14H2,1-4H3/t15-,17?,21?/m0/s1.
What are the key properties of 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 532.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 168744495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).