2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate

C45H50F2N8O4 — CID 159190379

About 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate

2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate (PubChem CID 159190379) has the molecular formula C45H50F2N8O4 and a molecular weight of 804.94 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
• PubChem CID: 159190379
• Molecular Formula: C45H50F2N8O4
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.39
• IUPAC Name: 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
• SMILES: Cc1ccc2c(N3CCC(N)CC3)nc(-c3c(O)cccc3F)nc2c1.Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
• InChI: InChI=1S/C25H29FN4O3.C20H21FN4O/c1-15-8-9-17-19(14-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-12-10-16(11-13-30)27-24(32)33-25(2,3)4;1-12-5-6-14-16(11-12)23-19(18-15(21)3-2-4-17(18)26)24-20(14)25-9-7-13(22)8-10-25/h5-9,14,16,31H,10-13H2,1-4H3,(H,27,32);2-6,11,13,26H,7-10,22H2,1H3
• InChIKey: KNZYBNASZMUXOU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 162.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate?

The IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate (CID 159190379) is 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate?

The canonical SMILES for 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate is Cc1ccc2c(N3CCC(N)CC3)nc(-c3c(O)cccc3F)nc2c1.Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1.

What is the InChIKey of 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate?

The InChIKey is KNZYBNASZMUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.C20H21FN4O/c1-15-8-9-17-19(14-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-12-10-16(11-13-30)27-24(32)33-25(2,3)4;1-12-5-6-14-16(11-12)23-19(18-15(21)3-2-4-17(18)26)24-20(14)25-9-7-13(22)8-10-25/h5-9,14,16,31H,10-13H2,1-4H3,(H,27,32);2-6,11,13,26H,7-10,22H2,1H3.

What are the key properties of 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate?

2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 804.94 g/mol, XLogP of 8.32, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 159190379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).