CID 89325271

C26H26N5O3S- — CID 89325271

IUPAC—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C26H26N5O3S/c1-2-33-22-13-11-19(12-14-22)24-18-29-26(30-20-7-6-10-23(17-20)35(27)32)31-25(24)28-15-16-34-21-8-4-3-5-9-21/h3-14,17-18,27H,2,15-16H2,1H3,(H2,28,29,30,31)/q-1
InChIKeyDYBCCQKTNASLJG-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.86
Rot. Bonds11

About CID 89325271

CID 89325271 (PubChem CID 89325271) has the molecular formula C26H26N5O3S- and a molecular weight of 488.59 g/mol.

Molecular Properties

Compound NameCID 89325271
PubChem CID89325271
Molecular FormulaC26H26N5O3S-
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C26H26N5O3S/c1-2-33-22-13-11-19(12-14-22)24-18-29-26(30-20-7-6-10-23(17-20)35(27)32)31-25(24)28-15-16-34-21-8-4-3-5-9-21/h3-14,17-18,27H,2,15-16H2,1H3,(H2,28,29,30,31)/q-1
InChIKeyDYBCCQKTNASLJG-UHFFFAOYSA-N
XLogP5.86
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89325166
CID 89325272
CID 89325272
CID 89325302
CID 89325302
CID 89205026
CID 89205026
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 90684621
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 91224353
5-methyl-4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117093089
CID 89205025
CID 89205025

Frequently Asked Questions

What is the IUPAC name of CID 89325271?
The IUPAC name of CID 89325271 (CID 89325271) is not available.
What is the SMILES notation for CID 89325271?
The canonical SMILES for CID 89325271 is [H]/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCCOc3ccccc3)n2)c1.
What is the InChIKey of CID 89325271?
The InChIKey is DYBCCQKTNASLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N5O3S/c1-2-33-22-13-11-19(12-14-22)24-18-29-26(30-20-7-6-10-23(17-20)35(27)32)31-25(24)28-15-16-34-21-8-4-3-5-9-21/h3-14,17-18,27H,2,15-16H2,1H3,(H2,28,29,30,31)/q-1.
What are the key properties of CID 89325271?
CID 89325271 has a molecular weight of 488.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325271 is sourced from PubChem (CID 89325271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).