tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C22H26ClN7O3 — CID 175580629

IUPACtert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1ccn2-c1cc(Cl)c(C(N)=O)cn1
InChIInChI=1S/C22H26ClN7O3/c1-13-11-28(21(32)33-22(2,3)4)7-8-29(13)19-14-5-6-30(20(14)27-12-26-19)17-9-16(23)15(10-25-17)18(24)31/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,24,31)/t13-/m0/s1
InChIKeyGSFYKJOQJJSUCL-ZDUSSCGKSA-N
MW471.95 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580629) has the molecular formula C22H26ClN7O3 and a molecular weight of 471.95 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580629
Molecular FormulaC22H26ClN7O3
Molecular Weight471.95 g/mol
Exact Mass471.18
IUPAC Nametert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1ccn2-c1cc(Cl)c(C(N)=O)cn1
InChIInChI=1S/C22H26ClN7O3/c1-13-11-28(21(32)33-22(2,3)4)7-8-29(13)19-14-5-6-30(20(14)27-12-26-19)17-9-16(23)15(10-25-17)18(24)31/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,24,31)/t13-/m0/s1
InChIKeyGSFYKJOQJJSUCL-ZDUSSCGKSA-N
XLogP3.01
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580669
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125584
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl (3S)-4-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580629) is tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1ccn2-c1cc(Cl)c(C(N)=O)cn1.
What is the InChIKey of tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GSFYKJOQJJSUCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26ClN7O3/c1-13-11-28(21(32)33-22(2,3)4)7-8-29(13)19-14-5-6-30(20(14)27-12-26-19)17-9-16(23)15(10-25-17)18(24)31/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,24,31)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 471.95 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).