1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea

C21H25FN8O — CID 143575034

IUPAC1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4F)CC3)n2)c1N
InChIInChI=1S/C21H25FN8O/c1-30-19(23)15(12-25-30)17-10-11-24-20(28-17)26-13-6-8-14(9-7-13)27-21(31)29-18-5-3-2-4-16(18)22/h2-5,10-14H,6-9,23H2,1H3,(H,24,26,28)(H2,27,29,31)
InChIKeyRNLMSYGYBATTTE-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea

1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea (PubChem CID 143575034) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea
PubChem CID143575034
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4F)CC3)n2)c1N
InChIInChI=1S/C21H25FN8O/c1-30-19(23)15(12-25-30)17-10-11-24-20(28-17)26-13-6-8-14(9-7-13)27-21(31)29-18-5-3-2-4-16(18)22/h2-5,10-14H,6-9,23H2,1H3,(H,24,26,28)(H2,27,29,31)
InChIKeyRNLMSYGYBATTTE-UHFFFAOYSA-N
XLogP3.14
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea (CID 143575034) is 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea is Cn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4F)CC3)n2)c1N.
What is the InChIKey of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea?
The InChIKey is RNLMSYGYBATTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-30-19(23)15(12-25-30)17-10-11-24-20(28-17)26-13-6-8-14(9-7-13)27-21(31)29-18-5-3-2-4-16(18)22/h2-5,10-14H,6-9,23H2,1H3,(H,24,26,28)(H2,27,29,31).
What are the key properties of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea?
1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea has a molecular weight of 424.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 143575034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).