N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide

C18H17N5O2 — CID 154880938

IUPACN-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)cc1
InChIInChI=1S/C18H17N5O2/c1-4-14(24)22-13-7-5-12(6-8-13)18(25)23-17-15-10(2)11(3)21-16(15)19-9-20-17/h4-9H,1H2,2-3H3,(H,22,24)(H2,19,20,21,23,25)
InChIKeyAECWDWXRZBXVPI-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.95
Rot. Bonds4

About N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide

N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide (PubChem CID 154880938) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide
PubChem CID154880938
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)cc1
InChIInChI=1S/C18H17N5O2/c1-4-14(24)22-13-7-5-12(6-8-13)18(25)23-17-15-10(2)11(3)21-16(15)19-9-20-17/h4-9H,1H2,2-3H3,(H,22,24)(H2,19,20,21,23,25)
InChIKeyAECWDWXRZBXVPI-UHFFFAOYSA-N
XLogP2.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide (CID 154880938) is N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)cc1.
What is the InChIKey of N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide?
The InChIKey is AECWDWXRZBXVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-4-14(24)22-13-7-5-12(6-8-13)18(25)23-17-15-10(2)11(3)21-16(15)19-9-20-17/h4-9H,1H2,2-3H3,(H,22,24)(H2,19,20,21,23,25).
What are the key properties of N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide?
N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide has a molecular weight of 335.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 154880938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).