tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C22H26ClN5O2 — CID 123323179

IUPACtert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCc1c(-c2ccc(Cl)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26ClN5O2/c1-13-17(14-5-7-15(23)8-6-14)18-19(24)25-12-26-20(18)28(13)16-9-10-27(11-16)21(29)30-22(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26)
InChIKeyNMUSTFFSXCMZTM-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 123323179) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
PubChem CID123323179
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Nametert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCc1c(-c2ccc(Cl)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26ClN5O2/c1-13-17(14-5-7-15(23)8-6-14)18-19(24)25-12-26-20(18)28(13)16-9-10-27(11-16)21(29)30-22(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26)
InChIKeyNMUSTFFSXCMZTM-UHFFFAOYSA-N
XLogP4.82
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150279
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150285
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 144629499
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 123323179) is tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is Cc1c(-c2ccc(Cl)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The InChIKey is NMUSTFFSXCMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-13-17(14-5-7-15(23)8-6-14)18-19(24)25-12-26-20(18)28(13)16-9-10-27(11-16)21(29)30-22(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 427.94 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123323179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).