N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H23N5O2S — CID 118868805

IUPACN-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1C
InChIInChI=1S/C19H23N5O2S/c1-12-13(2)20-7-5-17(12)27(25,26)10-14-8-15(9-14)24(3)19-16-4-6-21-18(16)22-11-23-19/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22,23)
InChIKeyPMCNHBRGNUQKHF-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.66
Rot. Bonds5

About N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868805) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868805
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1C
InChIInChI=1S/C19H23N5O2S/c1-12-13(2)20-7-5-17(12)27(25,26)10-14-8-15(9-14)24(3)19-16-4-6-21-18(16)22-11-23-19/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22,23)
InChIKeyPMCNHBRGNUQKHF-UHFFFAOYSA-N
XLogP2.66
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868805) is N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1C.
What is the InChIKey of N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PMCNHBRGNUQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12-13(2)20-7-5-17(12)27(25,26)10-14-8-15(9-14)24(3)19-16-4-6-21-18(16)22-11-23-19/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22,23).
What are the key properties of N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 385.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,3-dimethyl-4-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).