2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H17F3N6O2S — CID 16656837

IUPAC2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCc2cc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)ccc21
InChIInChI=1S/C17H17F3N6O2S/c1-29(27,28)26-7-5-10-8-11(2-3-13(10)26)23-16-24-14-12(4-6-21-14)15(25-16)22-9-17(18,19)20/h2-4,6,8H,5,7,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyWOZFNMUYBSNNGV-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.00
Rot. Bonds5

About 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 16656837) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID16656837
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCc2cc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)ccc21
InChIInChI=1S/C17H17F3N6O2S/c1-29(27,28)26-7-5-10-8-11(2-3-13(10)26)23-16-24-14-12(4-6-21-14)15(25-16)22-9-17(18,19)20/h2-4,6,8H,5,7,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyWOZFNMUYBSNNGV-UHFFFAOYSA-N
XLogP3.00
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(1-propan-2-yl-2,3-dihydroindazol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201223
2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201225
ethane;fluoromethane;2-N-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437066
2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 89366801
2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
CID 143436994
2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201107
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014341
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201256
2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201117
2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 16656833
fluoromethane;methanol;2-N-(4-methylquinazolin-7-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437010
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014299

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 16656837) is 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCc2cc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)ccc21.
What is the InChIKey of 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is WOZFNMUYBSNNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-29(27,28)26-7-5-10-8-11(2-3-13(10)26)23-16-24-14-12(4-6-21-14)15(25-16)22-9-17(18,19)20/h2-4,6,8H,5,7,9H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 426.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 16656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).