1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C26H33N5O5S — CID 174618802

IUPAC1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESC=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1
InChIInChI=1S/C26H33N5O5S/c1-2-21(18-3-4-18)37(34,35)26(9-10-26)22-17-23(31-12-15-36-16-13-31)30-24(29-22)19-5-7-20(8-6-19)28-25(33)27-11-14-32/h2,5-8,17-18,21,32H,1,3-4,9-16H2,(H2,27,28,33)
InChIKeyAGAYJUGMNIAEHR-UHFFFAOYSA-N
MW527.65 g/mol
LogP2.46
Rot. Bonds10

About 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 174618802) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID174618802
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESC=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1
InChIInChI=1S/C26H33N5O5S/c1-2-21(18-3-4-18)37(34,35)26(9-10-26)22-17-23(31-12-15-36-16-13-31)30-24(29-22)19-5-7-20(8-6-19)28-25(33)27-11-14-32/h2,5-8,17-18,21,32H,1,3-4,9-16H2,(H2,27,28,33)
InChIKeyAGAYJUGMNIAEHR-UHFFFAOYSA-N
XLogP2.46
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 174603803
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
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-[2-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143742041
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273277
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
CID 175375272
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-[4-[4-[1-(2,5-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87597705
1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
CID 143741721

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 174618802) is 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is C=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is AGAYJUGMNIAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-2-21(18-3-4-18)37(34,35)26(9-10-26)22-17-23(31-12-15-36-16-13-31)30-24(29-22)19-5-7-20(8-6-19)28-25(33)27-11-14-32/h2,5-8,17-18,21,32H,1,3-4,9-16H2,(H2,27,28,33).
What are the key properties of 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 527.65 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 174618802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).