[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium

C17H21N6O+ — CID 163700476

IUPAC[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
SMILESCc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1C[NH3+]
InChIInChI=1S/C17H20N6O/c1-12-8-13(2-3-14(12)9-18)16-4-5-19-17(22-16)21-15-10-20-23(11-15)6-7-24/h2-5,8,10-11,24H,6-7,9,18H2,1H3,(H,19,21,22)/p+1
InChIKeyKANRCHJGFLBOLS-UHFFFAOYSA-O
MW325.40 g/mol
LogP1.13
Rot. Bonds6

About [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium

[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium (PubChem CID 163700476) has the molecular formula C17H21N6O+ and a molecular weight of 325.40 g/mol. Its IUPAC name is [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium.

Molecular Properties

Compound Name[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
PubChem CID163700476
Molecular FormulaC17H21N6O+
Molecular Weight325.40 g/mol
Exact Mass325.18
IUPAC Name[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
SMILESCc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1C[NH3+]
InChIInChI=1S/C17H20N6O/c1-12-8-13(2-3-14(12)9-18)16-4-5-19-17(22-16)21-15-10-20-23(11-15)6-7-24/h2-5,8,10-11,24H,6-7,9,18H2,1H3,(H,19,21,22)/p+1
InChIKeyKANRCHJGFLBOLS-UHFFFAOYSA-O
XLogP1.13
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159027786
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 159502180
2-[2-(aminomethyl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethanol
CID 118139758
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
CID 118139529
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 149109047
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide
CID 169204004
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 118139723

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium?
The IUPAC name of [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium (CID 163700476) is [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium.
What is the SMILES notation for [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium?
The canonical SMILES for [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium is Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1C[NH3+].
What is the InChIKey of [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium?
The InChIKey is KANRCHJGFLBOLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N6O/c1-12-8-13(2-3-14(12)9-18)16-4-5-19-17(22-16)21-15-10-20-23(11-15)6-7-24/h2-5,8,10-11,24H,6-7,9,18H2,1H3,(H,19,21,22)/p+1.
What are the key properties of [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium?
[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium has a molecular weight of 325.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium is sourced from PubChem (CID 163700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).