2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

C23H25BrN6O — CID 126747668

About 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (PubChem CID 126747668) has the molecular formula C23H25BrN6O and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 126747668
• Molecular Formula: C23H25BrN6O
• Molecular Weight: 481.40 g/mol
• Exact Mass: 480.13
• IUPAC Name: 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• SMILES: CC1CC(Nc2ncnc3c2CCN(c2ccc(C#N)c(Br)c2)C3)=NC=C1C(C)(C)O
• InChI: InChI=1S/C23H25BrN6O/c1-14-8-21(26-11-18(14)23(2,3)31)29-22-17-6-7-30(12-20(17)27-13-28-22)16-5-4-15(10-25)19(24)9-16/h4-5,9,11,13-14,31H,6-8,12H2,1-3H3,(H,26,27,28,29)
• InChIKey: VQRPSKBSDNIJCO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 97.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (CID 126747668) is 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is CC1CC(Nc2ncnc3c2CCN(c2ccc(C#N)c(Br)c2)C3)=NC=C1C(C)(C)O.

What is the InChIKey of 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is VQRPSKBSDNIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O/c1-14-8-21(26-11-18(14)23(2,3)31)29-22-17-6-7-30(12-20(17)27-13-28-22)16-5-4-15(10-25)19(24)9-16/h4-5,9,11,13-14,31H,6-8,12H2,1-3H3,(H,26,27,28,29).

What are the key properties of 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 481.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 126747668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).