(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-carboxylic acid

C46H51FN8O6S — CID 174208864

IUPAC(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-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C46H51FN8O6S/c1-28-5-14-36(15-6-28)62(59,60)55-22-19-37-39(26-51(4)43(56)41(37)55)31-7-16-40-38(23-31)42(46(27-48,61-35-12-13-35)32-8-10-33(47)11-9-32)50-44(49-40)52-20-17-34(18-21-52)53-24-30(3)54(45(57)58)25-29(53)2/h5-11,14-16,19,22-23,26,29-30,34-35H,12-13,17-18,20-21,24-25,27,48H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1
InChIKeyPKIIWYLCNIYPGP-DKDCJXGMSA-N
MW863.03 g/mol
LogP6.06
Rot. Bonds10

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 174208864) has the molecular formula C46H51FN8O6S and a molecular weight of 863.03 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID174208864
Molecular FormulaC46H51FN8O6S
Molecular Weight863.03 g/mol
Exact Mass862.36
IUPAC Name(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-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C46H51FN8O6S/c1-28-5-14-36(15-6-28)62(59,60)55-22-19-37-39(26-51(4)43(56)41(37)55)31-7-16-40-38(23-31)42(46(27-48,61-35-12-13-35)32-8-10-33(47)11-9-32)50-44(49-40)52-20-17-34(18-21-52)53-24-30(3)54(45(57)58)25-29(53)2/h5-11,14-16,19,22-23,26,29-30,34-35H,12-13,17-18,20-21,24-25,27,48H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1
InChIKeyPKIIWYLCNIYPGP-DKDCJXGMSA-N
XLogP6.06
TPSA169.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 174208864) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is PKIIWYLCNIYPGP-DKDCJXGMSA-N. The full InChI is InChI=1S/C46H51FN8O6S/c1-28-5-14-36(15-6-28)62(59,60)55-22-19-37-39(26-51(4)43(56)41(37)55)31-7-16-40-38(23-31)42(46(27-48,61-35-12-13-35)32-8-10-33(47)11-9-32)50-44(49-40)52-20-17-34(18-21-52)53-24-30(3)54(45(57)58)25-29(53)2/h5-11,14-16,19,22-23,26,29-30,34-35H,12-13,17-18,20-21,24-25,27,48H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 863.03 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 174208864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).