CID 143741789

C27H31F2N4O5S+ — CID 143741789

IUPAC—
SMILESC[C@H]1COCCN1c1cc(C[S+](=O)(O)c2cc(F)ccc2F)nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C27H30F2N4O5S/c1-17-15-37-12-11-33(17)24-14-21(16-39(35,36)23-13-19(28)7-10-22(23)29)30-25(32-24)18-5-8-20(9-6-18)31-26(34)38-27(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H-,30,31,32,34,35,36)/p+1/t17-/m0/s1
InChIKeyRUWYUBCRDDBMRQ-KRWDZBQOSA-O
MW561.63 g/mol
LogP5.53
Rot. Bonds6

About CID 143741789

CID 143741789 (PubChem CID 143741789) has the molecular formula C27H31F2N4O5S+ and a molecular weight of 561.63 g/mol.

Molecular Properties

Compound NameCID 143741789
PubChem CID143741789
Molecular FormulaC27H31F2N4O5S+
Molecular Weight561.63 g/mol
Exact Mass561.20
IUPAC Name—
SMILESC[C@H]1COCCN1c1cc(C[S+](=O)(O)c2cc(F)ccc2F)nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C27H30F2N4O5S/c1-17-15-37-12-11-33(17)24-14-21(16-39(35,36)23-13-19(28)7-10-22(23)29)30-25(32-24)18-5-8-20(9-6-18)31-26(34)38-27(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H-,30,31,32,34,35,36)/p+1/t17-/m0/s1
InChIKeyRUWYUBCRDDBMRQ-KRWDZBQOSA-O
XLogP5.53
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 143741789 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
[4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid
CID 87635066
1-[4-[4-[1-(2,5-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87597705
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 87634481
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium
CID 143632983
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfinylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143633078
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632

Frequently Asked Questions

What is the IUPAC name of CID 143741789?
The IUPAC name of CID 143741789 (CID 143741789) is not available.
What is the SMILES notation for CID 143741789?
The canonical SMILES for CID 143741789 is C[C@H]1COCCN1c1cc(C[S+](=O)(O)c2cc(F)ccc2F)nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of CID 143741789?
The InChIKey is RUWYUBCRDDBMRQ-KRWDZBQOSA-O. The full InChI is InChI=1S/C27H30F2N4O5S/c1-17-15-37-12-11-33(17)24-14-21(16-39(35,36)23-13-19(28)7-10-22(23)29)30-25(32-24)18-5-8-20(9-6-18)31-26(34)38-27(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H-,30,31,32,34,35,36)/p+1/t17-/m0/s1.
What are the key properties of CID 143741789?
CID 143741789 has a molecular weight of 561.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143741789 is sourced from PubChem (CID 143741789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).