N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C19H16N6OS — CID 155309395

IUPACN-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3cnsc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C19H16N6OS/c1-3-14(26)24-13-6-4-11(5-7-13)17-15(12-8-23-27-9-12)16-18(20)21-10-22-19(16)25(17)2/h3-10H,1H2,2H3,(H,24,26)(H2,20,21,22)
InChIKeyFRBYJRBHSPIMHW-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.47
Rot. Bonds4

About N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155309395) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
PubChem CID155309395
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC NameN-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3cnsc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C19H16N6OS/c1-3-14(26)24-13-6-4-11(5-7-13)17-15(12-8-23-27-9-12)16-18(20)21-10-22-19(16)25(17)2/h3-10H,1H2,2H3,(H,24,26)(H2,20,21,22)
InChIKeyFRBYJRBHSPIMHW-UHFFFAOYSA-N
XLogP3.47
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155309395) is N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3cnsc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The InChIKey is FRBYJRBHSPIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-3-14(26)24-13-6-4-11(5-7-13)17-15(12-8-23-27-9-12)16-18(20)21-10-22-19(16)25(17)2/h3-10H,1H2,2H3,(H,24,26)(H2,20,21,22).
What are the key properties of N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 376.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-(1,2-thiazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155309395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).