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

C21H26N6O2S — CID 137366253

IUPAC(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2S/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyRXMYVZZCEHXUOW-CQSZACIVSA-N
MW426.55 g/mol
LogP2.44
Rot. Bonds3

About (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366253) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366253
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2S/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyRXMYVZZCEHXUOW-CQSZACIVSA-N
XLogP2.44
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366253) is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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-(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-(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)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is RXMYVZZCEHXUOW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 426.55 g/mol, XLogP of 2.44, 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-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).