tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C26H30ClFN10O3 — CID 118572202

About tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572202) has the molecular formula C26H30ClFN10O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
• PubChem CID: 118572202
• Molecular Formula: C26H30ClFN10O3
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.22
• IUPAC Name: tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(n2c(C(Nc3nc(N)nc(N)c3C#N)C3CC3)nc3c(F)ccc(Cl)c3c2=O)CC1
• InChI: InChI=1S/C26H30ClFN10O3/c1-26(2,3)41-25(40)36-8-10-37(11-9-36)38-22(33-19-16(28)7-6-15(27)17(19)23(38)39)18(13-4-5-13)32-21-14(12-29)20(30)34-24(31)35-21/h6-7,13,18H,4-5,8-11H2,1-3H3,(H5,30,31,32,34,35)
• InChIKey: MWNIQXNTXJGGRI-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 181.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572202) is tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(n2c(C(Nc3nc(N)nc(N)c3C#N)C3CC3)nc3c(F)ccc(Cl)c3c2=O)CC1.

What is the InChIKey of tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

The InChIKey is MWNIQXNTXJGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN10O3/c1-26(2,3)41-25(40)36-8-10-37(11-9-36)38-22(33-19-16(28)7-6-15(27)17(19)23(38)39)18(13-4-5-13)32-21-14(12-29)20(30)34-24(31)35-21/h6-7,13,18H,4-5,8-11H2,1-3H3,(H5,30,31,32,34,35).

What are the key properties of tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 585.04 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).