5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C27H26N4O3S — CID 70977679

IUPAC5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-3-17-8-10-28-23(13-17)31-24-12-16(2)11-21(30-24)22-15-29-26(35-22)27(34)9-4-5-18-14-19(25(32)33)6-7-20(18)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyPPOBWQXDXKYCNC-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.48
Rot. Bonds6

About 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70977679) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70977679
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-3-17-8-10-28-23(13-17)31-24-12-16(2)11-21(30-24)22-15-29-26(35-22)27(34)9-4-5-18-14-19(25(32)33)6-7-20(18)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyPPOBWQXDXKYCNC-UHFFFAOYSA-N
XLogP5.48
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70977679) is 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1.
What is the InChIKey of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is PPOBWQXDXKYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-3-17-8-10-28-23(13-17)31-24-12-16(2)11-21(30-24)22-15-29-26(35-22)27(34)9-4-5-18-14-19(25(32)33)6-7-20(18)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31).
What are the key properties of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 486.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70977679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).