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

C27H33N5O4S — CID 174603803

IUPAC1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESC=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1
InChIInChI=1S/C27H33N5O4S/c1-2-22(18-3-4-18)37(34,35)27(11-12-27)23-17-24(32-13-15-36-16-14-32)31-25(30-23)19-5-7-20(8-6-19)28-26(33)29-21-9-10-21/h2,5-8,17-18,21-22H,1,3-4,9-16H2,(H2,28,29,33)
InChIKeySRCJADOPLWFEIU-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.63
Rot. Bonds9

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

1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 174603803) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
PubChem CID174603803
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESC=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1
InChIInChI=1S/C27H33N5O4S/c1-2-22(18-3-4-18)37(34,35)27(11-12-27)23-17-24(32-13-15-36-16-14-32)31-25(30-23)19-5-7-20(8-6-19)28-26(33)29-21-9-10-21/h2,5-8,17-18,21-22H,1,3-4,9-16H2,(H2,28,29,33)
InChIKeySRCJADOPLWFEIU-UHFFFAOYSA-N
XLogP3.63
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 174618802
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-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68956815
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70273268
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 25167651
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633276
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-[(3-oxopiperazin-1-yl)methyl]pyrimidin-2-yl]phenyl]urea
CID 143632981
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 174603803) is 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is C=CC(C1CC1)S(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The InChIKey is SRCJADOPLWFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-2-22(18-3-4-18)37(34,35)27(11-12-27)23-17-24(32-13-15-36-16-14-32)31-25(30-23)19-5-7-20(8-6-19)28-26(33)29-21-9-10-21/h2,5-8,17-18,21-22H,1,3-4,9-16H2,(H2,28,29,33).
What are the key properties of 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 523.66 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 174603803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).