4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine

C21H33N7O2 — CID 163422109

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCOCCOCCN1CCC(N(C)c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIInChI=1S/C21H33N7O2/c1-27(17-6-9-28(10-7-17)11-12-30-14-13-29-2)21-22-8-5-19(24-21)23-20-15-18(25-26-20)16-3-4-16/h5,8,15-17H,3-4,6-7,9-14H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyAJIFLQWDXUOKBK-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.38
Rot. Bonds11

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 163422109) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID163422109
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCOCCOCCN1CCC(N(C)c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIInChI=1S/C21H33N7O2/c1-27(17-6-9-28(10-7-17)11-12-30-14-13-29-2)21-22-8-5-19(24-21)23-20-15-18(25-26-20)16-3-4-16/h5,8,15-17H,3-4,6-7,9-14H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyAJIFLQWDXUOKBK-UHFFFAOYSA-N
XLogP2.38
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine
CID 163665524
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
CID 169002632
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]pyrimidine-2,4-diamine
CID 169002701
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 78132840
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 169170094
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864
tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
CID 162490795
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
CID 169170036

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine (CID 163422109) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine is COCCOCCN1CCC(N(C)c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is AJIFLQWDXUOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-27(17-6-9-28(10-7-17)11-12-30-14-13-29-2)21-22-8-5-19(24-21)23-20-15-18(25-26-20)16-3-4-16/h5,8,15-17H,3-4,6-7,9-14H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 415.54 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 163422109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).