tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C26H32ClN9O3 — CID 118572244

About tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572244) has the molecular formula C26H32ClN9O3 and a molecular weight of 554.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
• PubChem CID: 118572244
• Molecular Formula: C26H32ClN9O3
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.23
• IUPAC Name: tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
• SMILES: CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H32ClN9O3/c1-6-18(31-21-16(14-28)15(2)30-24(29)33-21)22-32-19-9-7-8-17(27)20(19)23(37)36(22)35-12-10-34(11-13-35)25(38)39-26(3,4)5/h7-9,18H,6,10-13H2,1-5H3,(H3,29,30,31,33)/t18-/m0/s1
• InChIKey: FCXSYFUHBSZCPA-SFHVURJKSA-N
• XLogP: 3.35
• TPSA: 155.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572244) is tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The InChIKey is FCXSYFUHBSZCPA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClN9O3/c1-6-18(31-21-16(14-28)15(2)30-24(29)33-21)22-32-19-9-7-8-17(27)20(19)23(37)36(22)35-12-10-34(11-13-35)25(38)39-26(3,4)5/h7-9,18H,6,10-13H2,1-5H3,(H3,29,30,31,33)/t18-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 554.06 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).