1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

C18H21N5O3S — CID 157256396

IUPAC1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(S(C)(=O)=O)C2)ncn1
InChIInChI=1S/C18H21N5O3S/c1-11(2)26-17-4-14-12(6-19-17)7-20-18(14)15-5-16(22-10-21-15)23-8-13(9-23)27(3,24)25/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyNEKKDBVCJQUEER-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.24
Rot. Bonds5

About 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (PubChem CID 157256396) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
PubChem CID157256396
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(S(C)(=O)=O)C2)ncn1
InChIInChI=1S/C18H21N5O3S/c1-11(2)26-17-4-14-12(6-19-17)7-20-18(14)15-5-16(22-10-21-15)23-8-13(9-23)27(3,24)25/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyNEKKDBVCJQUEER-UHFFFAOYSA-N
XLogP1.24
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-2-[1-(5-Cyclopropyl-pyrimidin-2-yl)-piperidin-4-yl]-5-(1-methanesulfonyl-1,2,3,6-tetrahydro-pyridin-4-yl)-2,3-dihydro-furo[2,3-c]pyridine
CID 71208637
5-Fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine
CID 58493776
4-[6-(4-Fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 123817021
4-[6-(3,3-Difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
CID 139566319
5-Ethyl-2-[3-[[2-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
CID 142712751
4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 146895057
1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 147379339
3-[4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 147398206
1-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 148281839
1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 148897011
3-[[2-fluoro-5-[2-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 155149020
4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 157072088

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (CID 157256396) is 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(S(C)(=O)=O)C2)ncn1.
What is the InChIKey of 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The InChIKey is NEKKDBVCJQUEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-11(2)26-17-4-14-12(6-19-17)7-20-18(14)15-5-16(22-10-21-15)23-8-13(9-23)27(3,24)25/h4-6,10-11,13H,7-9H2,1-3H3.
What are the key properties of 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 387.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 157256396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).