2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium

C23H32N5O3S+ — CID 163460410

IUPAC2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium
SMILESC[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)N3CC(O)C3)cc2)n1
InChIInChI=1S/C23H31N5O3S/c1-15-14-31-10-9-28(15)20-11-19(23(2,3)32-4)25-21(26-20)16-5-7-17(8-6-16)24-22(30)27-12-18(29)13-27/h5-8,11,15,18,29H,9-10,12-14H2,1-4H3,(H,24,30)/p+1/t15-/m0/s1
InChIKeyBOBVGOIEACSRLV-HNNXBMFYSA-O
MW458.61 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium

2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium (PubChem CID 163460410) has the molecular formula C23H32N5O3S+ and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium.

Molecular Properties

Compound Name2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium
PubChem CID163460410
Molecular FormulaC23H32N5O3S+
Molecular Weight458.61 g/mol
Exact Mass458.22
IUPAC Name2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium
SMILESC[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)N3CC(O)C3)cc2)n1
InChIInChI=1S/C23H31N5O3S/c1-15-14-31-10-9-28(15)20-11-19(23(2,3)32-4)25-21(26-20)16-5-7-17(8-6-16)24-22(30)27-12-18(29)13-27/h5-8,11,15,18,29H,9-10,12-14H2,1-4H3,(H,24,30)/p+1/t15-/m0/s1
InChIKeyBOBVGOIEACSRLV-HNNXBMFYSA-O
XLogP2.26
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]piperidine-1-carboxamide
CID 59380009
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
CID 163432684
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-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 143633174
1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57462665
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1H-pyrazol-5-yl)urea
CID 57427693
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
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-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57427784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium?
The IUPAC name of 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium (CID 163460410) is 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium.
What is the SMILES notation for 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium?
The canonical SMILES for 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium is C[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)N3CC(O)C3)cc2)n1.
What is the InChIKey of 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium?
The InChIKey is BOBVGOIEACSRLV-HNNXBMFYSA-O. The full InChI is InChI=1S/C23H31N5O3S/c1-15-14-31-10-9-28(15)20-11-19(23(2,3)32-4)25-21(26-20)16-5-7-17(8-6-16)24-22(30)27-12-18(29)13-27/h5-8,11,15,18,29H,9-10,12-14H2,1-4H3,(H,24,30)/p+1/t15-/m0/s1.
What are the key properties of 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium?
2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium has a molecular weight of 458.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium is sourced from PubChem (CID 163460410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).