tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H38N6O3 — CID 177125619

IUPACtert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2C1CCOCC1
InChIInChI=1S/C25H38N6O3/c1-18-15-29(24(32)34-25(2,3)4)11-12-30(18)22-21-20(28-9-5-6-10-28)16-31(23(21)27-17-26-22)19-7-13-33-14-8-19/h16-19H,5-15H2,1-4H3/t18-/m0/s1
InChIKeyMKQLPILRCXOCCB-SFHVURJKSA-N
MW470.62 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 177125619) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID177125619
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Nametert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2C1CCOCC1
InChIInChI=1S/C25H38N6O3/c1-18-15-29(24(32)34-25(2,3)4)11-12-30(18)22-21-20(28-9-5-6-10-28)16-31(23(21)27-17-26-22)19-7-13-33-14-8-19/h16-19H,5-15H2,1-4H3/t18-/m0/s1
InChIKeyMKQLPILRCXOCCB-SFHVURJKSA-N
XLogP3.83
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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 (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
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 4-[7-(5-cyano-1-methylpyrrol-2-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580352
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580506
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 (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
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 (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCCC1)cn2C1CCOCC1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MKQLPILRCXOCCB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-18-15-29(24(32)34-25(2,3)4)11-12-30(18)22-21-20(28-9-5-6-10-28)16-31(23(21)27-17-26-22)19-7-13-33-14-8-19/h16-19H,5-15H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177125619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).