tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H30ClFN6O2 — CID 135387635

IUPACtert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)ncnc2c1F
InChIInChI=1S/C27H30ClFN6O2/c1-14-7-8-17-10-32-33-23(17)20(14)21-19(28)9-18-24(22(21)29)30-13-31-25(18)34-11-16(3)35(12-15(34)2)26(36)37-27(4,5)6/h7-10,13,15-16H,11-12H2,1-6H3,(H,32,33)/t15-,16+/m0/s1
InChIKeyQYXDNYATKSZHRR-JKSUJKDBSA-N
MW525.03 g/mol
LogP6.11
Rot. Bonds2

About tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387635) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135387635
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Nametert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)ncnc2c1F
InChIInChI=1S/C27H30ClFN6O2/c1-14-7-8-17-10-32-33-23(17)20(14)21-19(28)9-18-24(22(21)29)30-13-31-25(18)34-11-16(3)35(12-15(34)2)26(36)37-27(4,5)6/h7-10,13,15-16H,11-12H2,1-6H3,(H,32,33)/t15-,16+/m0/s1
InChIKeyQYXDNYATKSZHRR-JKSUJKDBSA-N
XLogP6.11
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387635) is tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)ncnc2c1F.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is QYXDNYATKSZHRR-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-14-7-8-17-10-32-33-23(17)20(14)21-19(28)9-18-24(22(21)29)30-13-31-25(18)34-11-16(3)35(12-15(34)2)26(36)37-27(4,5)6/h7-10,13,15-16H,11-12H2,1-6H3,(H,32,33)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 525.03 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).