CID 89219873

C22H22N5O3S- — CID 89219873

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyIEDNGGQNJUECEB-OAHLLOKOSA-N
MW436.52 g/mol
LogP3.51
Rot. Bonds7

About CID 89219873

CID 89219873 (PubChem CID 89219873) has the molecular formula C22H22N5O3S- and a molecular weight of 436.52 g/mol.

Molecular Properties

Compound NameCID 89219873
PubChem CID89219873
Molecular FormulaC22H22N5O3S-
Molecular Weight436.52 g/mol
Exact Mass436.14
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyIEDNGGQNJUECEB-OAHLLOKOSA-N
XLogP3.51
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.51
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 89219806
CID 89219806
(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 89219814
CID 89219814
CID 173489320
CID 173489320
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
CID 89205026
CID 89205026
CID 173495558
CID 173495558
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
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
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
(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143490576
CID 89325271
CID 89325271

Frequently Asked Questions

What is the IUPAC name of CID 89219873?
The IUPAC name of CID 89219873 (CID 89219873) is not available.
What is the SMILES notation for CID 89219873?
The canonical SMILES for CID 89219873 is [H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 89219873?
The InChIKey is IEDNGGQNJUECEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1.
What are the key properties of CID 89219873?
CID 89219873 has a molecular weight of 436.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219873 is sourced from PubChem (CID 89219873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).