3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

C21H21N5O2 — CID 144626569

About 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (PubChem CID 144626569) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
• PubChem CID: 144626569
• Molecular Formula: C21H21N5O2
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.17
• IUPAC Name: 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
• SMILES: C=C(C)/C=C\C(=C)Nc1nccc(-c2cc3c(o2)CCN(C(=O)CC#N)C3)n1
• InChI: InChI=1S/C21H21N5O2/c1-14(2)4-5-15(3)24-21-23-10-7-17(25-21)19-12-16-13-26(20(27)6-9-22)11-8-18(16)28-19/h4-5,7,10,12H,1,3,6,8,11,13H2,2H3,(H,23,24,25)/b5-4-
• InChIKey: GAAOLYIHLUARKG-PLNGDYQASA-N
• XLogP: 3.59
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (CID 144626569) is 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is C=C(C)/C=C\C(=C)Nc1nccc(-c2cc3c(o2)CCN(C(=O)CC#N)C3)n1.

What is the InChIKey of 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?

The InChIKey is GAAOLYIHLUARKG-PLNGDYQASA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14(2)4-5-15(3)24-21-23-10-7-17(25-21)19-12-16-13-26(20(27)6-9-22)11-8-18(16)28-19/h4-5,7,10,12H,1,3,6,8,11,13H2,2H3,(H,23,24,25)/b5-4-.

What are the key properties of 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?

3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile has a molecular weight of 375.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 144626569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).