4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H24F3N7 — CID 171353469

IUPAC4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C24H24F3N7/c1-33-10-12-34(13-11-33)19-5-2-17(3-6-19)31-23-29-15-20(24(25,26)27)22(32-23)30-18-4-7-21-16(14-18)8-9-28-21/h2-9,14-15,28H,10-13H2,1H3,(H2,29,30,31,32)
InChIKeyMSQGPWMOQMTFAA-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.22
Rot. Bonds5

About 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171353469) has the molecular formula C24H24F3N7 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171353469
Molecular FormulaC24H24F3N7
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C24H24F3N7/c1-33-10-12-34(13-11-33)19-5-2-17(3-6-19)31-23-29-15-20(24(25,26)27)22(32-23)30-18-4-7-21-16(14-18)8-9-28-21/h2-9,14-15,28H,10-13H2,1H3,(H2,29,30,31,32)
InChIKeyMSQGPWMOQMTFAA-UHFFFAOYSA-N
XLogP5.22
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171353469) is 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1.
What is the InChIKey of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MSQGPWMOQMTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7/c1-33-10-12-34(13-11-33)19-5-2-17(3-6-19)31-23-29-15-20(24(25,26)27)22(32-23)30-18-4-7-21-16(14-18)8-9-28-21/h2-9,14-15,28H,10-13H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 467.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171353469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).