2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone

C16H20N8O — CID 123298903

IUPAC2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILES[C-]#[N+]CC(=O)N1CCC[C@@H]1CNc1ccnc(Nc2cnn(C)c2)n1
InChIInChI=1S/C16H20N8O/c1-17-10-15(25)24-7-3-4-13(24)9-19-14-5-6-18-16(22-14)21-12-8-20-23(2)11-12/h5-6,8,11,13H,3-4,7,9-10H2,2H3,(H2,18,19,21,22)/t13-/m1/s1
InChIKeyXZDZIPJTQNQJJS-CYBMUJFWSA-N
MW340.39 g/mol
LogP1.28
Rot. Bonds6

About 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone

2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 123298903) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID123298903
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILES[C-]#[N+]CC(=O)N1CCC[C@@H]1CNc1ccnc(Nc2cnn(C)c2)n1
InChIInChI=1S/C16H20N8O/c1-17-10-15(25)24-7-3-4-13(24)9-19-14-5-6-18-16(22-14)21-12-8-20-23(2)11-12/h5-6,8,11,13H,3-4,7,9-10H2,2H3,(H2,18,19,21,22)/t13-/m1/s1
InChIKeyXZDZIPJTQNQJJS-CYBMUJFWSA-N
XLogP1.28
TPSA92.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71611211
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
1-[(2R)-2-[[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155757318
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 141378227
1-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-amine
CID 155225172
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate
CID 114138490
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 78133105
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 123298903) is 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone is [C-]#[N+]CC(=O)N1CCC[C@@H]1CNc1ccnc(Nc2cnn(C)c2)n1.
What is the InChIKey of 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XZDZIPJTQNQJJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N8O/c1-17-10-15(25)24-7-3-4-13(24)9-19-14-5-6-18-16(22-14)21-12-8-20-23(2)11-12/h5-6,8,11,13H,3-4,7,9-10H2,2H3,(H2,18,19,21,22)/t13-/m1/s1.
What are the key properties of 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 340.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123298903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).