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

C26H25N5O3S — CID 118898725

IUPAC(5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCc1cc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)ncn1
InChIInChI=1S/C26H25N5O3S/c1-3-18-12-22(29-14-28-18)31-23-10-15(2)9-20(30-23)21-13-27-25(35-21)26(34)8-4-5-16-11-17(24(32)33)6-7-19(16)26/h6-7,9-14,34H,3-5,8H2,1-2H3,(H,32,33)(H,28,29,30,31)/t26-/m0/s1
InChIKeyKSZHMGNFJRXCTQ-SANMLTNESA-N
MW487.59 g/mol
LogP4.88
Rot. Bonds6

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

(5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 118898725) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID118898725
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name(5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCc1cc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)ncn1
InChIInChI=1S/C26H25N5O3S/c1-3-18-12-22(29-14-28-18)31-23-10-15(2)9-20(30-23)21-13-27-25(35-21)26(34)8-4-5-16-11-17(24(32)33)6-7-19(16)26/h6-7,9-14,34H,3-5,8H2,1-2H3,(H,32,33)(H,28,29,30,31)/t26-/m0/s1
InChIKeyKSZHMGNFJRXCTQ-SANMLTNESA-N
XLogP4.88
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)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 (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 118898725) is (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)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 (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCc1cc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)ncn1.
What is the InChIKey of (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is KSZHMGNFJRXCTQ-SANMLTNESA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-3-18-12-22(29-14-28-18)31-23-10-15(2)9-20(30-23)21-13-27-25(35-21)26(34)8-4-5-16-11-17(24(32)33)6-7-19(16)26/h6-7,9-14,34H,3-5,8H2,1-2H3,(H,32,33)(H,28,29,30,31)/t26-/m0/s1.
What are the key properties of (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)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 487.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[6-[(6-ethylpyrimidin-4-yl)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 118898725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).