2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C26H25N9O — CID 118677996

About 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118677996) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 118677996
• Molecular Formula: C26H25N9O
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C3=CCNCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H25N9O/c1-15(31-23-19(14-27)22(28)33-26(29)34-23)24-32-20-9-5-8-18(16-10-12-30-13-11-16)21(20)25(36)35(24)17-6-3-2-4-7-17/h2-10,15,30H,11-13H2,1H3,(H5,28,29,31,33,34)
• InChIKey: YBMWFBABIBHGKY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 160.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118677996) is 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C3=CCNCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is YBMWFBABIBHGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O/c1-15(31-23-19(14-27)22(28)33-26(29)34-23)24-32-20-9-5-8-18(16-10-12-30-13-11-16)21(20)25(36)35(24)17-6-3-2-4-7-17/h2-10,15,30H,11-13H2,1H3,(H5,28,29,31,33,34).

What are the key properties of 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 479.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).