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

C17H21ClN8O — CID 78132860

IUPAC4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3C(=O)CCC#N)n2)cn1
InChIInChI=1S/C17H21ClN8O/c1-25-11-12(8-22-25)23-17-21-10-14(18)16(24-17)20-9-13-4-3-7-26(13)15(27)5-2-6-19/h8,10-11,13H,2-5,7,9H2,1H3,(H2,20,21,23,24)
InChIKeyDZIUKYGIWUMGAM-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.31
Rot. Bonds7

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

4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile (PubChem CID 78132860) has the molecular formula C17H21ClN8O and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
PubChem CID78132860
Molecular FormulaC17H21ClN8O
Molecular Weight388.86 g/mol
Exact Mass388.15
IUPAC Name4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3C(=O)CCC#N)n2)cn1
InChIInChI=1S/C17H21ClN8O/c1-25-11-12(8-22-25)23-17-21-10-14(18)16(24-17)20-9-13-4-3-7-26(13)15(27)5-2-6-19/h8,10-11,13H,2-5,7,9H2,1H3,(H2,20,21,23,24)
InChIKeyDZIUKYGIWUMGAM-UHFFFAOYSA-N
XLogP2.31
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile?
The IUPAC name of 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile (CID 78132860) is 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile?
The canonical SMILES for 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile is Cn1cc(Nc2ncc(Cl)c(NCC3CCCN3C(=O)CCC#N)n2)cn1.
What is the InChIKey of 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile?
The InChIKey is DZIUKYGIWUMGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O/c1-25-11-12(8-22-25)23-17-21-10-14(18)16(24-17)20-9-13-4-3-7-26(13)15(27)5-2-6-19/h8,10-11,13H,2-5,7,9H2,1H3,(H2,20,21,23,24).
What are the key properties of 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile?
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile has a molecular weight of 388.86 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile is sourced from PubChem (CID 78132860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).