4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine

C24H25FN6S — CID 25124360

IUPAC4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCN(c1cc(N)ncn1)C1(C)Nc2ccccc2S1
InChIInChI=1S/C24H25FN6S/c1-14-8-9-17(25)23-22(14)16(15(2)29-23)10-11-31(21-12-20(26)27-13-28-21)24(3)30-18-6-4-5-7-19(18)32-24/h4-9,12-13,29-30H,10-11H2,1-3H3,(H2,26,27,28)
InChIKeyHINDPAAJKKHNKX-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.24
Rot. Bonds5

About 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine

4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 25124360) has the molecular formula C24H25FN6S and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID25124360
Molecular FormulaC24H25FN6S
Molecular Weight448.57 g/mol
Exact Mass448.18
IUPAC Name4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCN(c1cc(N)ncn1)C1(C)Nc2ccccc2S1
InChIInChI=1S/C24H25FN6S/c1-14-8-9-17(25)23-22(14)16(15(2)29-23)10-11-31(21-12-20(26)27-13-28-21)24(3)30-18-6-4-5-7-19(18)32-24/h4-9,12-13,29-30H,10-11H2,1-3H3,(H2,26,27,28)
InChIKeyHINDPAAJKKHNKX-UHFFFAOYSA-N
XLogP5.24
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine (CID 25124360) is 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine is Cc1[nH]c2c(F)ccc(C)c2c1CCN(c1cc(N)ncn1)C1(C)Nc2ccccc2S1.
What is the InChIKey of 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is HINDPAAJKKHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6S/c1-14-8-9-17(25)23-22(14)16(15(2)29-23)10-11-31(21-12-20(26)27-13-28-21)24(3)30-18-6-4-5-7-19(18)32-24/h4-9,12-13,29-30H,10-11H2,1-3H3,(H2,26,27,28).
What are the key properties of 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 448.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-4-N-(2-methyl-3H-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 25124360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).