CID 89219806

C23H24N5O3S- — CID 89219806

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccc(OC)cc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C23H24N5O3S/c1-15-12-20(31-3)9-6-17(15)4-5-18-13-25-23(28-22(18)26-16(2)14-29)27-19-7-10-21(11-8-19)32(24)30/h6-13,16,24,29H,14H2,1-3H3,(H2,25,26,27,28)/q-1/t16-/m1/s1
InChIKeyAZIXYCHHQLGSMO-MRXNPFEDSA-N
MW450.54 g/mol
LogP3.81
Rot. Bonds7

About CID 89219806

CID 89219806 (PubChem CID 89219806) has the molecular formula C23H24N5O3S- and a molecular weight of 450.54 g/mol.

Molecular Properties

Compound NameCID 89219806
PubChem CID89219806
Molecular FormulaC23H24N5O3S-
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccc(OC)cc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C23H24N5O3S/c1-15-12-20(31-3)9-6-17(15)4-5-18-13-25-23(28-22(18)26-16(2)14-29)27-19-7-10-21(11-8-19)32(24)30/h6-13,16,24,29H,14H2,1-3H3,(H2,25,26,27,28)/q-1/t16-/m1/s1
InChIKeyAZIXYCHHQLGSMO-MRXNPFEDSA-N
XLogP3.81
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 89219873
CID 89219873
CID 89219814
CID 89219814
CID 173489320
CID 173489320
CID 89205026
CID 89205026
(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
CID 91163227
CID 173495558
CID 173495558
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
3-[2-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]benzene-1,2-diol
CID 91271038
CID 89205025
CID 89205025
ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89219809

Frequently Asked Questions

What is the IUPAC name of CID 89219806?
The IUPAC name of CID 89219806 (CID 89219806) is not available.
What is the SMILES notation for CID 89219806?
The canonical SMILES for CID 89219806 is [H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccc(OC)cc3C)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 89219806?
The InChIKey is AZIXYCHHQLGSMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N5O3S/c1-15-12-20(31-3)9-6-17(15)4-5-18-13-25-23(28-22(18)26-16(2)14-29)27-19-7-10-21(11-8-19)32(24)30/h6-13,16,24,29H,14H2,1-3H3,(H2,25,26,27,28)/q-1/t16-/m1/s1.
What are the key properties of CID 89219806?
CID 89219806 has a molecular weight of 450.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219806 is sourced from PubChem (CID 89219806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).