1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea

C22H34N8O2 — CID 162490781

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1
InChIInChI=1S/C22H34N8O2/c1-32-13-12-24-22(31)26-17-8-6-16(7-9-17)25-21-23-11-10-19(28-21)27-20-14-18(29-30-20)15-4-2-3-5-15/h10-11,14-17H,2-9,12-13H2,1H3,(H2,24,26,31)(H3,23,25,27,28,29,30)
InChIKeyLLKQGDWJLQGHFZ-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.27
Rot. Bonds9

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea (PubChem CID 162490781) has the molecular formula C22H34N8O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
PubChem CID162490781
Molecular FormulaC22H34N8O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1
InChIInChI=1S/C22H34N8O2/c1-32-13-12-24-22(31)26-17-8-6-16(7-9-17)25-21-23-11-10-19(28-21)27-20-14-18(29-30-20)15-4-2-3-5-15/h10-11,14-17H,2-9,12-13H2,1H3,(H2,24,26,31)(H3,23,25,27,28,29,30)
InChIKeyLLKQGDWJLQGHFZ-UHFFFAOYSA-N
XLogP3.27
TPSA128.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175176525
phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687395
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
CID 163628097
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(1-cyclopropylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 171637789
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea
CID 162490726
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
CID 163732027
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
CID 163594369
2-N-cyclopentyl-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112884308
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3R)-3-(difluoromethoxy)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1,1-dioxothietan-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(2-methoxyethoxy)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 163532238
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 162490731
2-(cyclopropylamino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109295527
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea (CID 162490781) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1.
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea?
The InChIKey is LLKQGDWJLQGHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O2/c1-32-13-12-24-22(31)26-17-8-6-16(7-9-17)25-21-23-11-10-19(28-21)27-20-14-18(29-30-20)15-4-2-3-5-15/h10-11,14-17H,2-9,12-13H2,1H3,(H2,24,26,31)(H3,23,25,27,28,29,30).
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea has a molecular weight of 442.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 162490781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).