1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C24H30FN7O2S — CID 58688625

IUPAC1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccc(F)cc2CNC(=O)NC2CC2)n1
InChIInChI=1S/C24H30FN7O2S/c1-13(2)29-24-28-12-21(35-24)20-9-19(31-22(32-20)26-10-14(3)33)18-7-4-16(25)8-15(18)11-27-23(34)30-17-5-6-17/h4,7-9,12-14,17,33H,5-6,10-11H2,1-3H3,(H,28,29)(H,26,31,32)(H2,27,30,34)
InChIKeyQMELYVFJLUCTNP-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.98
Rot. Bonds10

About 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 58688625) has the molecular formula C24H30FN7O2S and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID58688625
Molecular FormulaC24H30FN7O2S
Molecular Weight499.62 g/mol
Exact Mass499.22
IUPAC Name1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccc(F)cc2CNC(=O)NC2CC2)n1
InChIInChI=1S/C24H30FN7O2S/c1-13(2)29-24-28-12-21(35-24)20-9-19(31-22(32-20)26-10-14(3)33)18-7-4-16(25)8-15(18)11-27-23(34)30-17-5-6-17/h4,7-9,12-14,17,33H,5-6,10-11H2,1-3H3,(H,28,29)(H,26,31,32)(H2,27,30,34)
InChIKeyQMELYVFJLUCTNP-UHFFFAOYSA-N
XLogP3.98
TPSA124.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 143274324
1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688556
1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 58688300
1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
CID 58688394
2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
CID 89126501
5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688386
5-[6-(2-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688468
1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688532
1-cyclopentyl-3-[(5-fluoro-2-methoxyphenyl)methyl]urea
CID 110774857
5-[6-(2,5-dichlorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688455
1-cyclopentyl-3-[(2R)-2-hydroxypropyl]urea
CID 83040450
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 78889548

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 58688625) is 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccc(F)cc2CNC(=O)NC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is QMELYVFJLUCTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2S/c1-13(2)29-24-28-12-21(35-24)20-9-19(31-22(32-20)26-10-14(3)33)18-7-4-16(25)8-15(18)11-27-23(34)30-17-5-6-17/h4,7-9,12-14,17,33H,5-6,10-11H2,1-3H3,(H,28,29)(H,26,31,32)(H2,27,30,34).
What are the key properties of 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 499.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 58688625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).