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

C27H35ClN6O2 — CID 177125768

IUPACtert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(N2CCC[C@@H]2C)cn3-c2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClN6O2/c1-18-8-7-11-32(18)22-16-34(21-10-6-9-20(28)14-21)25-23(22)24(29-17-30-25)31-12-13-33(19(2)15-31)26(35)36-27(3,4)5/h6,9-10,14,16-19H,7-8,11-13,15H2,1-5H3/t18-,19+/m0/s1
InChIKeyJVAVLUBSZBPCMX-RBUKOAKNSA-N
MW511.07 g/mol
LogP5.51
Rot. Bonds3

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

tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 177125768) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID177125768
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Nametert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(N2CCC[C@@H]2C)cn3-c2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClN6O2/c1-18-8-7-11-32(18)22-16-34(21-10-6-9-20(28)14-21)25-23(22)24(29-17-30-25)31-12-13-33(19(2)15-31)26(35)36-27(3,4)5/h6,9-10,14,16-19H,7-8,11-13,15H2,1-5H3/t18-,19+/m0/s1
InChIKeyJVAVLUBSZBPCMX-RBUKOAKNSA-N
XLogP5.51
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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 (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
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 (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580333
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580393
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 144586444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2c(N2CCC[C@@H]2C)cn3-c2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is JVAVLUBSZBPCMX-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-18-8-7-11-32(18)22-16-34(21-10-6-9-20(28)14-21)25-23(22)24(29-17-30-25)31-12-13-33(19(2)15-31)26(35)36-27(3,4)5/h6,9-10,14,16-19H,7-8,11-13,15H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 511.07 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).