4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H21N5O2 — CID 126710802

IUPAC4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESOOc1ccc(Nc2nc(NC3CCCCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C18H21N5O2/c24-25-14-8-6-13(7-9-14)21-18-22-16-15(10-11-19-16)17(23-18)20-12-4-2-1-3-5-12/h6-12,24H,1-5H2,(H3,19,20,21,22,23)
InChIKeyOAVWGNXKKUUIQA-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.30
Rot. Bonds5

About 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 126710802) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID126710802
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESOOc1ccc(Nc2nc(NC3CCCCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C18H21N5O2/c24-25-14-8-6-13(7-9-14)21-18-22-16-15(10-11-19-16)17(23-18)20-12-4-2-1-3-5-12/h6-12,24H,1-5H2,(H3,19,20,21,22,23)
InChIKeyOAVWGNXKKUUIQA-UHFFFAOYSA-N
XLogP4.30
TPSA95.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 139271671
4-N-cyclopentyl-2-N-(4-phenoxyphenyl)quinazoline-2,4-diamine
CID 59682688
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
1-[4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 70658011
2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155665983
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175393899
N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 87783144
4-N-cyclopentyl-2-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 166863265

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 126710802) is 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is OOc1ccc(Nc2nc(NC3CCCCC3)c3cc[nH]c3n2)cc1.
What is the InChIKey of 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OAVWGNXKKUUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-25-14-8-6-13(7-9-14)21-18-22-16-15(10-11-19-16)17(23-18)20-12-4-2-1-3-5-12/h6-12,24H,1-5H2,(H3,19,20,21,22,23).
What are the key properties of 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 339.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126710802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).