tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C26H32F2N6O3 — CID 177125752

IUPACtert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCOCC1)cn2-c1cc(F)cc(F)c1
InChIInChI=1S/C26H32F2N6O3/c1-17-14-32(25(35)37-26(2,3)4)5-6-33(17)23-22-21(31-7-9-36-10-8-31)15-34(24(22)30-16-29-23)20-12-18(27)11-19(28)13-20/h11-13,15-17H,5-10,14H2,1-4H3/t17-/m0/s1
InChIKeyMLQAWULVGCKSLK-KRWDZBQOSA-N
MW514.58 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125752) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID177125752
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Nametert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCOCC1)cn2-c1cc(F)cc(F)c1
InChIInChI=1S/C26H32F2N6O3/c1-17-14-32(25(35)37-26(2,3)4)5-6-33(17)23-22-21(31-7-9-36-10-8-31)15-34(24(22)30-16-29-23)20-12-18(27)11-19(28)13-20/h11-13,15-17H,5-10,14H2,1-4H3/t17-/m0/s1
InChIKeyMLQAWULVGCKSLK-KRWDZBQOSA-N
XLogP3.98
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125780
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 (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
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-[7-(oxan-4-yl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125619
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270
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 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580506
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-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125752) is tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(N1CCOCC1)cn2-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MLQAWULVGCKSLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-17-14-32(25(35)37-26(2,3)4)5-6-33(17)23-22-21(31-7-9-36-10-8-31)15-34(24(22)30-16-29-23)20-12-18(27)11-19(28)13-20/h11-13,15-17H,5-10,14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).