tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C27H30F5N5O2 — CID 163903443

IUPACtert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(F)nc3c2F)n1
InChIInChI=1S/C27H30F5N5O2/c1-13-11-17-21(20(28)18(13)22-19(27(30,31)32)14(2)10-15(3)33-22)34-24(29)35-23(17)37-9-8-36(12-16(37)4)25(38)39-26(5,6)7/h10-11,16H,8-9,12H2,1-7H3/t16-/m0/s1
InChIKeyQLWBVZHJNQQVGO-INIZCTEOSA-N
MW551.56 g/mol
LogP6.36
Rot. Bonds2

About tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 163903443) has the molecular formula C27H30F5N5O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID163903443
Molecular FormulaC27H30F5N5O2
Molecular Weight551.56 g/mol
Exact Mass551.23
IUPAC Nametert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(F)nc3c2F)n1
InChIInChI=1S/C27H30F5N5O2/c1-13-11-17-21(20(28)18(13)22-19(27(30,31)32)14(2)10-15(3)33-22)34-24(29)35-23(17)37-9-8-36(12-16(37)4)25(38)39-26(5,6)7/h10-11,16H,8-9,12H2,1-7H3/t16-/m0/s1
InChIKeyQLWBVZHJNQQVGO-INIZCTEOSA-N
XLogP6.36
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 163903443) is tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc(F)nc3c2F)n1.
What is the InChIKey of tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QLWBVZHJNQQVGO-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F5N5O2/c1-13-11-17-21(20(28)18(13)22-19(27(30,31)32)14(2)10-15(3)33-22)34-24(29)35-23(17)37-9-8-36(12-16(37)4)25(38)39-26(5,6)7/h10-11,16H,8-9,12H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 551.56 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163903443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).