[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate

C23H30N6O3 — CID 57165586

IUPAC[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(CCn2cc(-c3ccccc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H30N6O3/c1-23(2,3)31-22(30)32-29-13-10-27(11-14-29)9-12-28-15-18(17-7-5-4-6-8-17)19-20(24)25-16-26-21(19)28/h4-8,15-16H,9-14H2,1-3H3,(H2,24,25,26)
InChIKeyZNVUGXNBKQOJJD-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.16
Rot. Bonds5

About [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate

[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate (PubChem CID 57165586) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
PubChem CID57165586
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(CCn2cc(-c3ccccc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H30N6O3/c1-23(2,3)31-22(30)32-29-13-10-27(11-14-29)9-12-28-15-18(17-7-5-4-6-8-17)19-20(24)25-16-26-21(19)28/h4-8,15-16H,9-14H2,1-3H3,(H2,24,25,26)
InChIKeyZNVUGXNBKQOJJD-UHFFFAOYSA-N
XLogP3.16
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 174320108
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
1-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155515679
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155555739
1-[4-(4-amino-7-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155520246
tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
CID 11474117

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate?
The IUPAC name of [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate (CID 57165586) is [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate?
The canonical SMILES for [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1CCN(CCn2cc(-c3ccccc3)c3c(N)ncnc32)CC1.
What is the InChIKey of [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate?
The InChIKey is ZNVUGXNBKQOJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)31-22(30)32-29-13-10-27(11-14-29)9-12-28-15-18(17-7-5-4-6-8-17)19-20(24)25-16-26-21(19)28/h4-8,15-16H,9-14H2,1-3H3,(H2,24,25,26).
What are the key properties of [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate?
[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate has a molecular weight of 438.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 57165586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).