2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C26H37F3N8O4S — CID 46844128

IUPAC2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C26H37F3N8O4S/c1-24(2)14-18(15-25(3,4)34(24)5)31-22-21(37(38)39)16-30-23(33-22)32-17-7-8-20(19(13-17)26(27,28)29)35-9-11-36(12-10-35)42(6,40)41/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,30,31,32,33)
InChIKeyDXZVDPQAMLWVRX-UHFFFAOYSA-N
MW614.70 g/mol
LogP4.29
Rot. Bonds7

About 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 46844128) has the molecular formula C26H37F3N8O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID46844128
Molecular FormulaC26H37F3N8O4S
Molecular Weight614.70 g/mol
Exact Mass614.26
IUPAC Name2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C26H37F3N8O4S/c1-24(2)14-18(15-25(3,4)34(24)5)31-22-21(37(38)39)16-30-23(33-22)32-17-7-8-20(19(13-17)26(27,28)29)35-9-11-36(12-10-35)42(6,40)41/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,30,31,32,33)
InChIKeyDXZVDPQAMLWVRX-UHFFFAOYSA-N
XLogP4.29
TPSA136.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 46844128) is 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2[N+](=O)[O-])CC1(C)C.
What is the InChIKey of 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is DXZVDPQAMLWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N8O4S/c1-24(2)14-18(15-25(3,4)34(24)5)31-22-21(37(38)39)16-30-23(33-22)32-17-7-8-20(19(13-17)26(27,28)29)35-9-11-36(12-10-35)42(6,40)41/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,30,31,32,33).
What are the key properties of 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 614.70 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46844128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).