N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H19N5O2S2 — CID 118868711

IUPACN-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ncc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)s1
InChIInChI=1S/C16H19N5O2S2/c1-10-18-7-14(24-10)25(22,23)8-11-5-12(6-11)21(2)16-13-3-4-17-15(13)19-9-20-16/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,17,19,20)
InChIKeyPMOCYAUOLYFXTN-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.41
Rot. Bonds5

About N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868711) has the molecular formula C16H19N5O2S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868711
Molecular FormulaC16H19N5O2S2
Molecular Weight377.50 g/mol
Exact Mass377.10
IUPAC NameN-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ncc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)s1
InChIInChI=1S/C16H19N5O2S2/c1-10-18-7-14(24-10)25(22,23)8-11-5-12(6-11)21(2)16-13-3-4-17-15(13)19-9-20-16/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,17,19,20)
InChIKeyPMOCYAUOLYFXTN-UHFFFAOYSA-N
XLogP2.41
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868711) is N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ncc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)s1.
What is the InChIKey of N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PMOCYAUOLYFXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S2/c1-10-18-7-14(24-10)25(22,23)8-11-5-12(6-11)21(2)16-13-3-4-17-15(13)19-9-20-16/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,17,19,20).
What are the key properties of N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 377.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).