[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid

C22H28N8O3 — CID 90390299

IUPAC[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
SMILESCCOc1ccc(Nc2nc(Nc3cnn(C4CCC(NC(=O)O)CC4)c3)ncc2N)cc1
InChIInChI=1S/C22H28N8O3/c1-2-33-18-9-5-14(6-10-18)26-20-19(23)12-24-21(29-20)27-16-11-25-30(13-16)17-7-3-15(4-8-17)28-22(31)32/h5-6,9-13,15,17,28H,2-4,7-8,23H2,1H3,(H,31,32)(H2,24,26,27,29)
InChIKeyMACAPYAZQUNSBF-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.89
Rot. Bonds8

About [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid

[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 90390299) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
PubChem CID90390299
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
SMILESCCOc1ccc(Nc2nc(Nc3cnn(C4CCC(NC(=O)O)CC4)c3)ncc2N)cc1
InChIInChI=1S/C22H28N8O3/c1-2-33-18-9-5-14(6-10-18)26-20-19(23)12-24-21(29-20)27-16-11-25-30(13-16)17-7-3-15(4-8-17)28-22(31)32/h5-6,9-13,15,17,28H,2-4,7-8,23H2,1H3,(H,31,32)(H2,24,26,27,29)
InChIKeyMACAPYAZQUNSBF-UHFFFAOYSA-N
XLogP3.89
TPSA152.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid (CID 90390299) is [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid is CCOc1ccc(Nc2nc(Nc3cnn(C4CCC(NC(=O)O)CC4)c3)ncc2N)cc1.
What is the InChIKey of [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is MACAPYAZQUNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-2-33-18-9-5-14(6-10-18)26-20-19(23)12-24-21(29-20)27-16-11-25-30(13-16)17-7-3-15(4-8-17)28-22(31)32/h5-6,9-13,15,17,28H,2-4,7-8,23H2,1H3,(H,31,32)(H2,24,26,27,29).
What are the key properties of [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid?
[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 452.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 90390299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).