CID 89219814

C22H27N6O4S2- — CID 89219814

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(Cc3cc(NOS(C)=O)ccc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N6O4S2/c1-14-4-5-19(28-32-33(3)30)11-16(14)10-17-12-24-22(27-21(17)25-15(2)13-29)26-18-6-8-20(9-7-18)34(23)31/h4-9,11-12,15,23,28-29H,10,13H2,1-3H3,(H2,24,25,26,27)/q-1/t15-,33?/m1/s1
InChIKeyRCJIMPHVTKOPQF-FJNJALAMSA-N
MW503.63 g/mol
LogP3.63
Rot. Bonds11

About CID 89219814

CID 89219814 (PubChem CID 89219814) has the molecular formula C22H27N6O4S2- and a molecular weight of 503.63 g/mol.

Molecular Properties

Compound NameCID 89219814
PubChem CID89219814
Molecular FormulaC22H27N6O4S2-
Molecular Weight503.63 g/mol
Exact Mass503.15
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(Cc3cc(NOS(C)=O)ccc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N6O4S2/c1-14-4-5-19(28-32-33(3)30)11-16(14)10-17-12-24-22(27-21(17)25-15(2)13-29)26-18-6-8-20(9-7-18)34(23)31/h4-9,11-12,15,23,28-29H,10,13H2,1-3H3,(H2,24,25,26,27)/q-1/t15-,33?/m1/s1
InChIKeyRCJIMPHVTKOPQF-FJNJALAMSA-N
XLogP3.63
TPSA149.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 89219806
CID 89219806
CID 89219873
CID 89219873
CID 89205025
CID 89205025
(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143490576
CID 89205026
CID 89205026
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
CID 173489320
CID 173489320
CID 173495554
CID 173495554
CID 173495558
CID 173495558
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
(2R)-2-[[2-(4-methylanilino)-5-thiophen-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 71188639
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789

Frequently Asked Questions

What is the IUPAC name of CID 89219814?
The IUPAC name of CID 89219814 (CID 89219814) is not available.
What is the SMILES notation for CID 89219814?
The canonical SMILES for CID 89219814 is [H]/N=[S-](=O)/c1ccc(Nc2ncc(Cc3cc(NOS(C)=O)ccc3C)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 89219814?
The InChIKey is RCJIMPHVTKOPQF-FJNJALAMSA-N. The full InChI is InChI=1S/C22H27N6O4S2/c1-14-4-5-19(28-32-33(3)30)11-16(14)10-17-12-24-22(27-21(17)25-15(2)13-29)26-18-6-8-20(9-7-18)34(23)31/h4-9,11-12,15,23,28-29H,10,13H2,1-3H3,(H2,24,25,26,27)/q-1/t15-,33?/m1/s1.
What are the key properties of CID 89219814?
CID 89219814 has a molecular weight of 503.63 g/mol, XLogP of 3.63, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219814 is sourced from PubChem (CID 89219814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).