(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C35H34N6O7S — CID 175024563

IUPAC(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)O)C4)n3)c(C)ccc12
InChIInChI=1S/C35H34N6O7S/c1-22-14-15-26-27(11-5-13-30(26)40-49(45,46)21-23-8-3-4-10-25(23)33(42)47-2)31(22)48-32-28(12-6-17-36-32)29-16-18-37-34(39-29)38-24-9-7-19-41(20-24)35(43)44/h3-6,8,10-18,24,40H,7,9,19-21H2,1-2H3,(H,43,44)(H,37,38,39)/t24-/m0/s1
InChIKeyPRVBNAFNFXPTSK-DEOSSOPVSA-N
MW682.76 g/mol
LogP6.08
Rot. Bonds10

About (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175024563) has the molecular formula C35H34N6O7S and a molecular weight of 682.76 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID175024563
Molecular FormulaC35H34N6O7S
Molecular Weight682.76 g/mol
Exact Mass682.22
IUPAC Name(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)O)C4)n3)c(C)ccc12
InChIInChI=1S/C35H34N6O7S/c1-22-14-15-26-27(11-5-13-30(26)40-49(45,46)21-23-8-3-4-10-25(23)33(42)47-2)31(22)48-32-28(12-6-17-36-32)29-16-18-37-34(39-29)38-24-9-7-19-41(20-24)35(43)44/h3-6,8,10-18,24,40H,7,9,19-21H2,1-2H3,(H,43,44)(H,37,38,39)/t24-/m0/s1
InChIKeyPRVBNAFNFXPTSK-DEOSSOPVSA-N
XLogP6.08
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327540
(3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328194
tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912764
tert-butyl 3-[[4-[2-[5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328433
(3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid
CID 175021387
3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327558
3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328268
3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328357
3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327148
3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327679
tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135327698
3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327926

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 175024563) is (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is COC(=O)c1ccccc1CS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)O)C4)n3)c(C)ccc12.
What is the InChIKey of (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is PRVBNAFNFXPTSK-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H34N6O7S/c1-22-14-15-26-27(11-5-13-30(26)40-49(45,46)21-23-8-3-4-10-25(23)33(42)47-2)31(22)48-32-28(12-6-17-36-32)29-16-18-37-34(39-29)38-24-9-7-19-41(20-24)35(43)44/h3-6,8,10-18,24,40H,7,9,19-21H2,1-2H3,(H,43,44)(H,37,38,39)/t24-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 682.76 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-[5-[(2-methoxycarbonylphenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175024563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).