1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid

C21H28N6O5S — CID 173035076

IUPAC1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1nc(C(C)(C)CO)cc1NC(=O)Nc1ccc(-c2ccc(N)nc2)cc1
InChIInChI=1S/C20H24N6O2.CH4O3S/c1-20(2,12-27)16-10-18(26(3)25-16)24-19(28)23-15-7-4-13(5-8-15)14-6-9-17(21)22-11-14;1-5(2,3)4/h4-11,27H,12H2,1-3H3,(H2,21,22)(H2,23,24,28);1H3,(H,2,3,4)
InChIKeyCKUBJRLOLONQRK-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid

1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid (PubChem CID 173035076) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid.

Molecular Properties

Compound Name1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid
PubChem CID173035076
Molecular FormulaC21H28N6O5S
Molecular Weight476.56 g/mol
Exact Mass476.18
IUPAC Name1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1nc(C(C)(C)CO)cc1NC(=O)Nc1ccc(-c2ccc(N)nc2)cc1
InChIInChI=1S/C20H24N6O2.CH4O3S/c1-20(2,12-27)16-10-18(26(3)25-16)24-19(28)23-15-7-4-13(5-8-15)14-6-9-17(21)22-11-14;1-5(2,3)4/h4-11,27H,12H2,1-3H3,(H2,21,22)(H2,23,24,28);1H3,(H,2,3,4)
InChIKeyCKUBJRLOLONQRK-UHFFFAOYSA-N
XLogP2.48
TPSA172.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid?
The IUPAC name of 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid (CID 173035076) is 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid.
What is the SMILES notation for 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid?
The canonical SMILES for 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid is CS(=O)(=O)O.Cn1nc(C(C)(C)CO)cc1NC(=O)Nc1ccc(-c2ccc(N)nc2)cc1.
What is the InChIKey of 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid?
The InChIKey is CKUBJRLOLONQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.CH4O3S/c1-20(2,12-27)16-10-18(26(3)25-16)24-19(28)23-15-7-4-13(5-8-15)14-6-9-17(21)22-11-14;1-5(2,3)4/h4-11,27H,12H2,1-3H3,(H2,21,22)(H2,23,24,28);1H3,(H,2,3,4).
What are the key properties of 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid?
1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid has a molecular weight of 476.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-3-pyridinyl)phenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]urea;methanesulfonic acid is sourced from PubChem (CID 173035076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).