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

C23H30N6O2S — CID 155903338

IUPAC(7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-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)C(C)(C)C3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C23H30N6O2S/c1-15-11-19-18(13-28(15)20-6-9-25-22-17(20)5-8-24-22)21(27-14-26-19)16-7-10-29(32(4,30)31)23(2,3)12-16/h5-6,8-9,14-16H,7,10-13H2,1-4H3,(H,24,25)/t15-,16?/m0/s1
InChIKeyMCDMZSQNAUVMGG-VYRBHSGPSA-N
MW454.60 g/mol
LogP3.22
Rot. Bonds3

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

(7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 155903338) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID155903338
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name(7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-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)C(C)(C)C3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C23H30N6O2S/c1-15-11-19-18(13-28(15)20-6-9-25-22-17(20)5-8-24-22)21(27-14-26-19)16-7-10-29(32(4,30)31)23(2,3)12-16/h5-6,8-9,14-16H,7,10-13H2,1-4H3,(H,24,25)/t15-,16?/m0/s1
InChIKeyMCDMZSQNAUVMGG-VYRBHSGPSA-N
XLogP3.22
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-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 (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 155903338) is (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-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)C(C)(C)C3)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is MCDMZSQNAUVMGG-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-15-11-19-18(13-28(15)20-6-9-25-22-17(20)5-8-24-22)21(27-14-26-19)16-7-10-29(32(4,30)31)23(2,3)12-16/h5-6,8-9,14-16H,7,10-13H2,1-4H3,(H,24,25)/t15-,16?/m0/s1.
What are the key properties of (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 454.60 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 155903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).