N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H23N5O3S — CID 118868803

IUPACN-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)cnc1C
InChIInChI=1S/C19H23N5O3S/c1-12-17(27-3)8-15(9-21-12)28(25,26)10-13-6-14(7-13)24(2)19-16-4-5-20-18(16)22-11-23-19/h4-5,8-9,11,13-14H,6-7,10H2,1-3H3,(H,20,22,23)
InChIKeyFNVZUMZCEAGHIK-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.36
Rot. Bonds6

About N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868803) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868803
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)cnc1C
InChIInChI=1S/C19H23N5O3S/c1-12-17(27-3)8-15(9-21-12)28(25,26)10-13-6-14(7-13)24(2)19-16-4-5-20-18(16)22-11-23-19/h4-5,8-9,11,13-14H,6-7,10H2,1-3H3,(H,20,22,23)
InChIKeyFNVZUMZCEAGHIK-UHFFFAOYSA-N
XLogP2.36
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868803) is N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)cnc1C.
What is the InChIKey of N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FNVZUMZCEAGHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12-17(27-3)8-15(9-21-12)28(25,26)10-13-6-14(7-13)24(2)19-16-4-5-20-18(16)22-11-23-19/h4-5,8-9,11,13-14H,6-7,10H2,1-3H3,(H,20,22,23).
What are the key properties of N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 401.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxy-6-methyl-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).