2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium

C26H38N5O2S+ — CID 163432684

IUPAC2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
SMILESCC(C)[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1
InChIInChI=1S/C26H37N5O2S/c1-17(2)34-26(4,5)22-15-23(31-13-14-33-16-18(31)3)30-24(29-22)19-9-11-21(12-10-19)28-25(32)27-20-7-6-8-20/h9-12,15,17-18,20H,6-8,13-14,16H2,1-5H3,(H2,27,28,32)/p+1/t18-/m0/s1
InChIKeyARVQJTUSABMUBF-SFHVURJKSA-O
MW484.69 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium

2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium (PubChem CID 163432684) has the molecular formula C26H38N5O2S+ and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium.

Molecular Properties

Compound Name2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
PubChem CID163432684
Molecular FormulaC26H38N5O2S+
Molecular Weight484.69 g/mol
Exact Mass484.27
IUPAC Name2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
SMILESCC(C)[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1
InChIInChI=1S/C26H37N5O2S/c1-17(2)34-26(4,5)22-15-23(31-13-14-33-16-18(31)3)30-24(29-22)19-9-11-21(12-10-19)28-25(32)27-20-7-6-8-20/h9-12,15,17-18,20H,6-8,13-14,16H2,1-5H3,(H2,27,28,32)/p+1/t18-/m0/s1
InChIKeyARVQJTUSABMUBF-SFHVURJKSA-O
XLogP4.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68705162
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
2-[2-[4-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-methylsulfanium
CID 163460410
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-cyclobutyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276045
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44816976
1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 143633174
1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 57462611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium?
The IUPAC name of 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium (CID 163432684) is 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium.
What is the SMILES notation for 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium?
The canonical SMILES for 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium is CC(C)[SH+]C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1.
What is the InChIKey of 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium?
The InChIKey is ARVQJTUSABMUBF-SFHVURJKSA-O. The full InChI is InChI=1S/C26H37N5O2S/c1-17(2)34-26(4,5)22-15-23(31-13-14-33-16-18(31)3)30-24(29-22)19-9-11-21(12-10-19)28-25(32)27-20-7-6-8-20/h9-12,15,17-18,20H,6-8,13-14,16H2,1-5H3,(H2,27,28,32)/p+1/t18-/m0/s1.
What are the key properties of 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium?
2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium has a molecular weight of 484.69 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium is sourced from PubChem (CID 163432684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).