N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C17H22N6O2 — CID 118116178

IUPACN,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N(C)C)c23)C1
InChIInChI=1S/C17H22N6O2/c1-4-13(24)23-7-5-6-11(9-23)21-16-14-12(17(25)22(2)3)8-18-15(14)19-10-20-16/h4,8,10-11H,1,5-7,9H2,2-3H3,(H2,18,19,20,21)
InChIKeyDEXGMFUUZBYQFX-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.25
Rot. Bonds4

About N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118116178) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118116178
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N(C)C)c23)C1
InChIInChI=1S/C17H22N6O2/c1-4-13(24)23-7-5-6-11(9-23)21-16-14-12(17(25)22(2)3)8-18-15(14)19-10-20-16/h4,8,10-11H,1,5-7,9H2,2-3H3,(H2,18,19,20,21)
InChIKeyDEXGMFUUZBYQFX-UHFFFAOYSA-N
XLogP1.25
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118116178) is N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N(C)C)c23)C1.
What is the InChIKey of N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DEXGMFUUZBYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-4-13(24)23-7-5-6-11(9-23)21-16-14-12(17(25)22(2)3)8-18-15(14)19-10-20-16/h4,8,10-11H,1,5-7,9H2,2-3H3,(H2,18,19,20,21).
What are the key properties of N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118116178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).