1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one

C16H17N7O — CID 118115804

About 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one

1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 118115804) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 118115804
• Molecular Formula: C16H17N7O
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.15
• IUPAC Name: 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2ncn(C)c2C(Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C16H17N7O/c1-3-13(24)23-6-11-14(22(2)9-20-11)12(7-23)21-16-10-4-5-17-15(10)18-8-19-16/h3-5,8-9,12H,1,6-7H2,2H3,(H2,17,18,19,21)
• InChIKey: OVLKABDLTYGBHC-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 118115804) is 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ncn(C)c2C(Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is OVLKABDLTYGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-3-13(24)23-6-11-14(22(2)9-20-11)12(7-23)21-16-10-4-5-17-15(10)18-8-19-16/h3-5,8-9,12H,1,6-7H2,2H3,(H2,17,18,19,21).

What are the key properties of 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 323.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).