(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H25F3N6O2S — CID 137366316

IUPAC(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C(F)(F)F)nc2[nH]ccc12
InChIInChI=1S/C22H25F3N6O2S/c1-13-9-17-16(20(28-12-27-17)14-4-7-30(8-5-14)34(2,32)33)11-31(13)18-10-19(22(23,24)25)29-21-15(18)3-6-26-21/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyGLEJFXUJRUTUHP-CYBMUJFWSA-N
MW494.54 g/mol
LogP3.46
Rot. Bonds3

About (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366316) has the molecular formula C22H25F3N6O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366316
Molecular FormulaC22H25F3N6O2S
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C(F)(F)F)nc2[nH]ccc12
InChIInChI=1S/C22H25F3N6O2S/c1-13-9-17-16(20(28-12-27-17)14-4-7-30(8-5-14)34(2,32)33)11-31(13)18-10-19(22(23,24)25)29-21-15(18)3-6-26-21/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyGLEJFXUJRUTUHP-CYBMUJFWSA-N
XLogP3.46
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 57095243
2-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylacetonitrile
CID 58177456
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69809726
N-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811602
N-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811936
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69812740
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N-[(1R)-1-phenylethyl]-6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647030

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366316) is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C(F)(F)F)nc2[nH]ccc12.
What is the InChIKey of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GLEJFXUJRUTUHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25F3N6O2S/c1-13-9-17-16(20(28-12-27-17)14-4-7-30(8-5-14)34(2,32)33)11-31(13)18-10-19(22(23,24)25)29-21-15(18)3-6-26-21/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,26,29)/t13-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 494.54 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).