ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

C24H29N5O3 — CID 57001259

IUPACethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)C(C)(C)C
InChIInChI=1S/C24H29N5O3/c1-5-32-22(30)18-11-16(12-29(18)23(31)24(2,3)4)28-13-17(15-9-7-6-8-10-15)19-20(25)26-14-27-21(19)28/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H2,25,26,27)/t16-,18+/m0/s1
InChIKeyBHEQQDCEDQLUMW-FUHWJXTLSA-N
MW435.53 g/mol
LogP3.43
Rot. Bonds4

About ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 57001259) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID57001259
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)C(C)(C)C
InChIInChI=1S/C24H29N5O3/c1-5-32-22(30)18-11-16(12-29(18)23(31)24(2,3)4)28-13-17(15-9-7-6-8-10-15)19-20(25)26-14-27-21(19)28/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H2,25,26,27)/t16-,18+/m0/s1
InChIKeyBHEQQDCEDQLUMW-FUHWJXTLSA-N
XLogP3.43
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R,4R)-4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1,2-dicarboxylate
CID 11038177
[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate
CID 57061992
ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride
CID 70277982
1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 18792858
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
CID 131632969
ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 155926857
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (CID 57001259) is ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)C(C)(C)C.
What is the InChIKey of ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is BHEQQDCEDQLUMW-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-32-22(30)18-11-16(12-29(18)23(31)24(2,3)4)28-13-17(15-9-7-6-8-10-15)19-20(25)26-14-27-21(19)28/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H2,25,26,27)/t16-,18+/m0/s1.
What are the key properties of ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).