CID 89325243

C23H29N6O3S2- — CID 89325243

IUPAC—
SMILESC[C@H](CO)Nc1nc(Nc2ccc(/[S-](=O)=N/CCN3CCOCC3)cc2)ncc1-c1cccs1
InChIInChI=1S/C23H29N6O3S2/c1-17(16-30)26-22-20(21-3-2-14-33-21)15-24-23(28-22)27-18-4-6-19(7-5-18)34(31)25-8-9-29-10-12-32-13-11-29/h2-7,14-15,17,30H,8-13,16H2,1H3,(H2,24,26,27,28)/q-1/t17-/m1/s1
InChIKeyCSRXAMBWUYBXMM-QGZVFWFLSA-N
MW501.66 g/mol
LogP3.58
Rot. Bonds10

About CID 89325243

CID 89325243 (PubChem CID 89325243) has the molecular formula C23H29N6O3S2- and a molecular weight of 501.66 g/mol.

Molecular Properties

Compound NameCID 89325243
PubChem CID89325243
Molecular FormulaC23H29N6O3S2-
Molecular Weight501.66 g/mol
Exact Mass501.17
IUPAC Name—
SMILESC[C@H](CO)Nc1nc(Nc2ccc(/[S-](=O)=N/CCN3CCOCC3)cc2)ncc1-c1cccs1
InChIInChI=1S/C23H29N6O3S2/c1-17(16-30)26-22-20(21-3-2-14-33-21)15-24-23(28-22)27-18-4-6-19(7-5-18)34(31)25-8-9-29-10-12-32-13-11-29/h2-7,14-15,17,30H,8-13,16H2,1H3,(H2,24,26,27,28)/q-1/t17-/m1/s1
InChIKeyCSRXAMBWUYBXMM-QGZVFWFLSA-N
XLogP3.58
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide
CID 91216666
(2R)-2-[[2-(4-methylanilino)-5-thiophen-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 71188639
1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea
CID 58985644
1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea
CID 91460178
ethyl N-[methyl-[4-[[4-(2-morpholin-4-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 58985631
CID 173495558
CID 173495558
CID 173489320
CID 173489320
CID 167052191
CID 167052191
CID 173495554
CID 173495554
N-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
CID 92571387
CID 89293156
CID 89293156
ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate
CID 91235122

Frequently Asked Questions

What is the IUPAC name of CID 89325243?
The IUPAC name of CID 89325243 (CID 89325243) is not available.
What is the SMILES notation for CID 89325243?
The canonical SMILES for CID 89325243 is C[C@H](CO)Nc1nc(Nc2ccc(/[S-](=O)=N/CCN3CCOCC3)cc2)ncc1-c1cccs1.
What is the InChIKey of CID 89325243?
The InChIKey is CSRXAMBWUYBXMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N6O3S2/c1-17(16-30)26-22-20(21-3-2-14-33-21)15-24-23(28-22)27-18-4-6-19(7-5-18)34(31)25-8-9-29-10-12-32-13-11-29/h2-7,14-15,17,30H,8-13,16H2,1H3,(H2,24,26,27,28)/q-1/t17-/m1/s1.
What are the key properties of CID 89325243?
CID 89325243 has a molecular weight of 501.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325243 is sourced from PubChem (CID 89325243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).