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

C22H25N7O2S — CID 137366585

IUPAC4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C#N)nc2[nH]ccc12
InChIInChI=1S/C22H25N7O2S/c1-14-9-19-18(12-29(14)20-10-16(11-23)27-22-17(20)3-6-24-22)21(26-13-25-19)15-4-7-28(8-5-15)32(2,30)31/h3,6,10,13-15H,4-5,7-9,12H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyPPKYLBGHIZTKTG-CQSZACIVSA-N
MW451.56 g/mol
LogP2.31
Rot. Bonds3

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

4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 137366585) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID137366585
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C#N)nc2[nH]ccc12
InChIInChI=1S/C22H25N7O2S/c1-14-9-19-18(12-29(14)20-10-16(11-23)27-22-17(20)3-6-24-22)21(26-13-25-19)15-4-7-28(8-5-15)32(2,30)31/h3,6,10,13-15H,4-5,7-9,12H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyPPKYLBGHIZTKTG-CQSZACIVSA-N
XLogP2.31
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 137366585) is 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(C#N)nc2[nH]ccc12.
What is the InChIKey of 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is PPKYLBGHIZTKTG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-14-9-19-18(12-29(14)20-10-16(11-23)27-22-17(20)3-6-24-22)21(26-13-25-19)15-4-7-28(8-5-15)32(2,30)31/h3,6,10,13-15H,4-5,7-9,12H2,1-2H3,(H,24,27)/t14-/m1/s1.
What are the key properties of 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 451.56 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 137366585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).