tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C50H59FN8O6S — CID 170961860

IUPACtert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C50H59FN8O6S/c1-31-8-17-39(18-9-31)66(62,63)59-25-22-40-42(29-55(7)46(60)44(40)59)34-10-19-43-41(26-34)45(50(30-52,64-38-15-16-38)35-11-13-36(51)14-12-35)54-47(53-43)56-23-20-37(21-24-56)57-27-33(3)58(28-32(57)2)48(61)65-49(4,5)6/h8-14,17-19,22,25-26,29,32-33,37-38H,15-16,20-21,23-24,27-28,30,52H2,1-7H3/t32-,33+,50?/m0/s1
InChIKeyKNKPLJJLYCLXFD-NBOSWZGNSA-N
MW919.14 g/mol
LogP7.31
Rot. Bonds10

About tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170961860) has the molecular formula C50H59FN8O6S and a molecular weight of 919.14 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID170961860
Molecular FormulaC50H59FN8O6S
Molecular Weight919.14 g/mol
Exact Mass918.43
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C50H59FN8O6S/c1-31-8-17-39(18-9-31)66(62,63)59-25-22-40-42(29-55(7)46(60)44(40)59)34-10-19-43-41(26-34)45(50(30-52,64-38-15-16-38)35-11-13-36(51)14-12-35)54-47(53-43)56-23-20-37(21-24-56)57-27-33(3)58(28-32(57)2)48(61)65-49(4,5)6/h8-14,17-19,22,25-26,29,32-33,37-38H,15-16,20-21,23-24,27-28,30,52H2,1-7H3/t32-,33+,50?/m0/s1
InChIKeyKNKPLJJLYCLXFD-NBOSWZGNSA-N
XLogP7.31
TPSA158.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 170961860) is tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is KNKPLJJLYCLXFD-NBOSWZGNSA-N. The full InChI is InChI=1S/C50H59FN8O6S/c1-31-8-17-39(18-9-31)66(62,63)59-25-22-40-42(29-55(7)46(60)44(40)59)34-10-19-43-41(26-34)45(50(30-52,64-38-15-16-38)35-11-13-36(51)14-12-35)54-47(53-43)56-23-20-37(21-24-56)57-27-33(3)58(28-32(57)2)48(61)65-49(4,5)6/h8-14,17-19,22,25-26,29,32-33,37-38H,15-16,20-21,23-24,27-28,30,52H2,1-7H3/t32-,33+,50?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 919.14 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[4-[2-amino-1-cyclopropyloxy-1-(4-fluorophenyl)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170961860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).