3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile

C16H19ClN8O — CID 71611211

IUPAC3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC[C@H]3CCCN3C(=O)CC#N)n2)cn1
InChIInChI=1S/C16H19ClN8O/c1-24-10-11(7-21-24)22-16-20-9-13(17)15(23-16)19-8-12-3-2-6-25(12)14(26)4-5-18/h7,9-10,12H,2-4,6,8H2,1H3,(H2,19,20,22,23)/t12-/m1/s1
InChIKeyHJJHAJDOJOFIDR-GFCCVEGCSA-N
MW374.84 g/mol
LogP1.92
Rot. Bonds6

About 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 71611211) has the molecular formula C16H19ClN8O and a molecular weight of 374.84 g/mol. Its IUPAC name is 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID71611211
Molecular FormulaC16H19ClN8O
Molecular Weight374.84 g/mol
Exact Mass374.14
IUPAC Name3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NC[C@H]3CCCN3C(=O)CC#N)n2)cn1
InChIInChI=1S/C16H19ClN8O/c1-24-10-11(7-21-24)22-16-20-9-13(17)15(23-16)19-8-12-3-2-6-25(12)14(26)4-5-18/h7,9-10,12H,2-4,6,8H2,1H3,(H2,19,20,22,23)/t12-/m1/s1
InChIKeyHJJHAJDOJOFIDR-GFCCVEGCSA-N
XLogP1.92
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
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
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 78133105
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
1-[(2S)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612545
3-[(3aS)-5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 155372255
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 123298903
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 71611211) is 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile is Cn1cc(Nc2ncc(Cl)c(NC[C@H]3CCCN3C(=O)CC#N)n2)cn1.
What is the InChIKey of 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is HJJHAJDOJOFIDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19ClN8O/c1-24-10-11(7-21-24)22-16-20-9-13(17)15(23-16)19-8-12-3-2-6-25(12)14(26)4-5-18/h7,9-10,12H,2-4,6,8H2,1H3,(H2,19,20,22,23)/t12-/m1/s1.
What are the key properties of 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 374.84 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71611211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).