2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate

C33H35ClN4O6S — CID 141230871

IUPAC2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate
SMILESCCCC(C)(OS(=O)(=O)c1ccc(Cl)cc1)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C33H35ClN4O6S/c1-4-18-33(3,44-45(40,41)28-16-12-25(34)13-17-28)29-21-30(38-19-20-42-22-23(38)2)37-31(36-29)24-10-14-26(15-11-24)35-32(39)43-27-8-6-5-7-9-27/h5-17,21,23H,4,18-20,22H2,1-3H3,(H,35,39)/t23-,33?/m0/s1
InChIKeySAIWTKVHUQTBTF-SBYCOZGSSA-N
MW651.19 g/mol
LogP7.05
Rot. Bonds10

About 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate

2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate (PubChem CID 141230871) has the molecular formula C33H35ClN4O6S and a molecular weight of 651.19 g/mol. Its IUPAC name is 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate
PubChem CID141230871
Molecular FormulaC33H35ClN4O6S
Molecular Weight651.19 g/mol
Exact Mass650.20
IUPAC Name2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate
SMILESCCCC(C)(OS(=O)(=O)c1ccc(Cl)cc1)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C33H35ClN4O6S/c1-4-18-33(3,44-45(40,41)28-16-12-25(34)13-17-28)29-21-30(38-19-20-42-22-23(38)2)37-31(36-29)24-10-14-26(15-11-24)35-32(39)43-27-8-6-5-7-9-27/h5-17,21,23H,4,18-20,22H2,1-3H3,(H,35,39)/t23-,33?/m0/s1
InChIKeySAIWTKVHUQTBTF-SBYCOZGSSA-N
XLogP7.05
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[2-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380094
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380021
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
phenyl N-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633032
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
phenyl N-[4-[4-(2-cyclohexylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633117

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate?
The IUPAC name of 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate (CID 141230871) is 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate is CCCC(C)(OS(=O)(=O)c1ccc(Cl)cc1)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate?
The InChIKey is SAIWTKVHUQTBTF-SBYCOZGSSA-N. The full InChI is InChI=1S/C33H35ClN4O6S/c1-4-18-33(3,44-45(40,41)28-16-12-25(34)13-17-28)29-21-30(38-19-20-42-22-23(38)2)37-31(36-29)24-10-14-26(15-11-24)35-32(39)43-27-8-6-5-7-9-27/h5-17,21,23H,4,18-20,22H2,1-3H3,(H,35,39)/t23-,33?/m0/s1.
What are the key properties of 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate?
2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate has a molecular weight of 651.19 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate is sourced from PubChem (CID 141230871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).