tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C30H32FN5O3 — CID 90150285

IUPACtert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H32FN5O3/c1-30(2,3)39-29(37)35-14-13-21(16-35)36-26(19-7-8-19)24(25-27(32)33-17-34-28(25)36)18-9-11-22(12-10-18)38-23-6-4-5-20(31)15-23/h4-6,9-12,15,17,19,21H,7-8,13-14,16H2,1-3H3,(H2,32,33,34)
InChIKeyDPTOVYDKBOOTNP-UHFFFAOYSA-N
MW529.62 g/mol
LogP6.67
Rot. Bonds5

About tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 90150285) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
PubChem CID90150285
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Nametert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H32FN5O3/c1-30(2,3)39-29(37)35-14-13-21(16-35)36-26(19-7-8-19)24(25-27(32)33-17-34-28(25)36)18-9-11-22(12-10-18)38-23-6-4-5-20(31)15-23/h4-6,9-12,15,17,19,21H,7-8,13-14,16H2,1-3H3,(H2,32,33,34)
InChIKeyDPTOVYDKBOOTNP-UHFFFAOYSA-N
XLogP6.67
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150279
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl 4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 170993433
(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
CID 161350322
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150314
tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175290952
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 90150285) is tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The InChIKey is DPTOVYDKBOOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-30(2,3)39-29(37)35-14-13-21(16-35)36-26(19-7-8-19)24(25-27(32)33-17-34-28(25)36)18-9-11-22(12-10-18)38-23-6-4-5-20(31)15-23/h4-6,9-12,15,17,19,21H,7-8,13-14,16H2,1-3H3,(H2,32,33,34).
What are the key properties of tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90150285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).