tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C26H33ClN6O2 — CID 177125616

IUPACtert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2-c1cccc(Cl)c1
InChIInChI=1S/C26H33ClN6O2/c1-18-15-31(25(34)35-26(2,3)4)12-13-32(18)23-22-21(30-10-5-6-11-30)16-33(24(22)29-17-28-23)20-9-7-8-19(27)14-20/h7-9,14,16-18H,5-6,10-13,15H2,1-4H3/t18-/m1/s1
InChIKeyLCWHLOKJKYSUNC-GOSISDBHSA-N
MW497.04 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125616) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID177125616
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Nametert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2-c1cccc(Cl)c1
InChIInChI=1S/C26H33ClN6O2/c1-18-15-31(25(34)35-26(2,3)4)12-13-32(18)23-22-21(30-10-5-6-11-30)16-33(24(22)29-17-28-23)20-9-7-8-19(27)14-20/h7-9,14,16-18H,5-6,10-13,15H2,1-4H3/t18-/m1/s1
InChIKeyLCWHLOKJKYSUNC-GOSISDBHSA-N
XLogP5.12
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125752
tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125768
tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580631
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125619
tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125457
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125758
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
(1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125616) is tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LCWHLOKJKYSUNC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-18-15-31(25(34)35-26(2,3)4)12-13-32(18)23-22-21(30-10-5-6-11-30)16-33(24(22)29-17-28-23)20-9-7-8-19(27)14-20/h7-9,14,16-18H,5-6,10-13,15H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).