1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea

C26H37N5O2S — CID 143633174

IUPAC1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)SC3CCCC3)n2)cc1
InChIInChI=1S/C26H37N5O2S/c1-5-27-25(32)28-20-12-10-19(11-13-20)24-29-22(26(3,4)34-21-8-6-7-9-21)16-23(30-24)31-14-15-33-17-18(31)2/h10-13,16,18,21H,5-9,14-15,17H2,1-4H3,(H2,27,28,32)/t18-/m0/s1
InChIKeyZQTQAJVMGPWZPM-SFHVURJKSA-N
MW483.68 g/mol
LogP5.42
Rot. Bonds7

About 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 143633174) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID143633174
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)SC3CCCC3)n2)cc1
InChIInChI=1S/C26H37N5O2S/c1-5-27-25(32)28-20-12-10-19(11-13-20)24-29-22(26(3,4)34-21-8-6-7-9-21)16-23(30-24)31-14-15-33-17-18(31)2/h10-13,16,18,21H,5-9,14-15,17H2,1-4H3,(H2,27,28,32)/t18-/m0/s1
InChIKeyZQTQAJVMGPWZPM-SFHVURJKSA-N
XLogP5.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462702
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-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium
CID 143632983
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
phenyl N-[4-[4-(2-cyclohexylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633117
2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
CID 163432684
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
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
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 143633174) is 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)SC3CCCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is ZQTQAJVMGPWZPM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-5-27-25(32)28-20-12-10-19(11-13-20)24-29-22(26(3,4)34-21-8-6-7-9-21)16-23(30-24)31-14-15-33-17-18(31)2/h10-13,16,18,21H,5-9,14-15,17H2,1-4H3,(H2,27,28,32)/t18-/m0/s1.
What are the key properties of 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 483.68 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 143633174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).