1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one

C20H26ClN5O — CID 158680843

IUPAC1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)CCCN3CCCC3)c2)n1
InChIInChI=1S/C20H26ClN5O/c1-14-12-19(22-2)25-20(23-14)24-15-7-8-17(21)16(13-15)18(27)6-5-11-26-9-3-4-10-26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyIFCKSQLATMUWRD-UHFFFAOYSA-N
MW387.92 g/mol
LogP4.28
Rot. Bonds8

About 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one

1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 158680843) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one
PubChem CID158680843
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)CCCN3CCCC3)c2)n1
InChIInChI=1S/C20H26ClN5O/c1-14-12-19(22-2)25-20(23-14)24-15-7-8-17(21)16(13-15)18(27)6-5-11-26-9-3-4-10-26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyIFCKSQLATMUWRD-UHFFFAOYSA-N
XLogP4.28
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one (CID 158680843) is 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one is CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)CCCN3CCCC3)c2)n1.
What is the InChIKey of 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is IFCKSQLATMUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-14-12-19(22-2)25-20(23-14)24-15-7-8-17(21)16(13-15)18(27)6-5-11-26-9-3-4-10-26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one?
1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 387.92 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 158680843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).