tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

C28H33ClFN7O2 — CID 118019159

IUPACtert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CN(C)C)nc2c1F
InChIInChI=1S/C28H33ClFN7O2/c1-16-7-8-20-18(14-31-34-20)22(16)23-19(29)13-17-25(24(23)30)32-21(15-35(5)6)33-26(17)36-9-11-37(12-10-36)27(38)39-28(2,3)4/h7-8,13-14H,9-12,15H2,1-6H3,(H,31,34)
InChIKeyBDPCPBUTLIAGAO-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118019159) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118019159
Molecular FormulaC28H33ClFN7O2
Molecular Weight554.07 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CN(C)C)nc2c1F
InChIInChI=1S/C28H33ClFN7O2/c1-16-7-8-20-18(14-31-34-20)22(16)23-19(29)13-17-25(24(23)30)32-21(15-35(5)6)33-26(17)36-9-11-37(12-10-36)27(38)39-28(2,3)4/h7-8,13-14H,9-12,15H2,1-6H3,(H,31,34)
InChIKeyBDPCPBUTLIAGAO-UHFFFAOYSA-N
XLogP5.39
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118019159) is tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CN(C)C)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is BDPCPBUTLIAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-16-7-8-20-18(14-31-34-20)22(16)23-19(29)13-17-25(24(23)30)32-21(15-35(5)6)33-26(17)36-9-11-37(12-10-36)27(38)39-28(2,3)4/h7-8,13-14H,9-12,15H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 554.07 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118019159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).