2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H31N9O3 — CID 118677731

About 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677731) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 118677731
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: CC1CCN(C(=O)COc2cccc3nc([C@H](C)Nc4nc(N)nc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
• InChI: InChI=1S/C29H31N9O3/c1-17-11-13-37(14-12-17)23(39)16-41-22-10-6-9-21-24(22)28(40)38(19-7-4-3-5-8-19)27(34-21)18(2)33-26-20(15-30)25(31)35-29(32)36-26/h3-10,17-18H,11-14,16H2,1-2H3,(H5,31,32,33,35,36)/t18-/m0/s1
• InChIKey: KCACXLBLOCLENE-SFHVURJKSA-N
• XLogP: 3.02
• TPSA: 178.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118677731) is 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is CC1CCN(C(=O)COc2cccc3nc([C@H](C)Nc4nc(N)nc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1.

What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KCACXLBLOCLENE-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-17-11-13-37(14-12-17)23(39)16-41-22-10-6-9-21-24(22)28(40)38(19-7-4-3-5-8-19)27(34-21)18(2)33-26-20(15-30)25(31)35-29(32)36-26/h3-10,17-18H,11-14,16H2,1-2H3,(H5,31,32,33,35,36)/t18-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 553.63 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).