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

C19H15N5OS — CID 91928608

IUPAC2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cncs4)c23)c1
InChIInChI=1S/C19H15N5OS/c1-11(2)19(25)24-13-5-3-4-12(6-13)17-16-14(15-8-20-10-26-15)7-21-18(16)23-9-22-17/h3-10H,1H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyNHPRXSXXOAKKKT-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.26
Rot. Bonds4

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

2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 91928608) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID91928608
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cncs4)c23)c1
InChIInChI=1S/C19H15N5OS/c1-11(2)19(25)24-13-5-3-4-12(6-13)17-16-14(15-8-20-10-26-15)7-21-18(16)23-9-22-17/h3-10H,1H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyNHPRXSXXOAKKKT-UHFFFAOYSA-N
XLogP4.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 91928608) is 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cncs4)c23)c1.
What is the InChIKey of 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is NHPRXSXXOAKKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-11(2)19(25)24-13-5-3-4-12(6-13)17-16-14(15-8-20-10-26-15)7-21-18(16)23-9-22-17/h3-10H,1H2,2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 361.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 91928608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).