N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C13H10N4S — CID 139324251

IUPACN-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2[nH]c(C#Cc3ccsc3)cc12
InChIInChI=1S/C13H10N4S/c1-14-12-11-6-10(17-13(11)16-8-15-12)3-2-9-4-5-18-7-9/h4-8H,1H3,(H2,14,15,16,17)
InChIKeyPMERKXANWPSATL-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.46
Rot. Bonds1

About N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139324251) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139324251
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC NameN-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2[nH]c(C#Cc3ccsc3)cc12
InChIInChI=1S/C13H10N4S/c1-14-12-11-6-10(17-13(11)16-8-15-12)3-2-9-4-5-18-7-9/h4-8H,1H3,(H2,14,15,16,17)
InChIKeyPMERKXANWPSATL-UHFFFAOYSA-N
XLogP2.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118532362
N-methyl-4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 11380496
1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
CID 123592669
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
2-thiophen-3-ylethynylsilane
CID 174774577
2-thiophen-3-ylethynethiolate
CID 101453743
ethane;4-N-methylquinazoline-4,6-diamine
CID 91218753
2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
CID 177257068
6-amino-4-(methylamino)quinazoline-8-carbonitrile
CID 146589364
N-[4-(2-thiophen-3-ylethynyl)phenyl]acetamide
CID 67328052
4-N-thiophen-3-ylquinazoline-4,7-diamine
CID 66352541

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139324251) is N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CNc1ncnc2[nH]c(C#Cc3ccsc3)cc12.
What is the InChIKey of N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PMERKXANWPSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c1-14-12-11-6-10(17-13(11)16-8-15-12)3-2-9-4-5-18-7-9/h4-8H,1H3,(H2,14,15,16,17).
What are the key properties of N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 254.32 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).