(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C33H36N6O4 — CID 135327360

IUPAC(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NC(=O)C3CCC(C)C3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C33H36N6O4/c1-20-10-12-22(18-20)30(40)37-27-9-3-7-25-24(27)13-11-21(2)29(25)43-31-26(8-4-15-34-31)28-14-16-35-32(38-28)36-23-6-5-17-39(19-23)33(41)42/h3-4,7-9,11,13-16,20,22-23H,5-6,10,12,17-19H2,1-2H3,(H,37,40)(H,41,42)(H,35,36,38)/t20?,22?,23-/m0/s1
InChIKeyLNHDVUKDEMPVAX-SDVLMSEASA-N
MW580.69 g/mol
LogP6.72
Rot. Bonds7

About (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327360) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135327360
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NC(=O)C3CCC(C)C3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C33H36N6O4/c1-20-10-12-22(18-20)30(40)37-27-9-3-7-25-24(27)13-11-21(2)29(25)43-31-26(8-4-15-34-31)28-14-16-35-32(38-28)36-23-6-5-17-39(19-23)33(41)42/h3-4,7-9,11,13-16,20,22-23H,5-6,10,12,17-19H2,1-2H3,(H,37,40)(H,41,42)(H,35,36,38)/t20?,22?,23-/m0/s1
InChIKeyLNHDVUKDEMPVAX-SDVLMSEASA-N
XLogP6.72
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

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
(3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327151
3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327247
3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327558
(1S)-3-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
CID 135328289
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-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327679
(3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175024759
(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
3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135326743
3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135326978
tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135327717

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327360) is (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)C3CCC(C)C3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.
What is the InChIKey of (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is LNHDVUKDEMPVAX-SDVLMSEASA-N. The full InChI is InChI=1S/C33H36N6O4/c1-20-10-12-22(18-20)30(40)37-27-9-3-7-25-24(27)13-11-21(2)29(25)43-31-26(8-4-15-34-31)28-14-16-35-32(38-28)36-23-6-5-17-39(19-23)33(41)42/h3-4,7-9,11,13-16,20,22-23H,5-6,10,12,17-19H2,1-2H3,(H,37,40)(H,41,42)(H,35,36,38)/t20?,22?,23-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-[2-methyl-5-[(3-methylcyclopentanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).