tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate

C23H25IN6O2 — CID 166070704

IUPACtert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)c[nH]c3n2)CC1
InChIInChI=1S/C23H25IN6O2/c1-22(2,3)32-21(31)29-23(15-7-5-4-6-8-15)9-11-30(12-10-23)20-27-17(13-25)18-16(24)14-26-19(18)28-20/h4-8,14H,9-12H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyHELMBXMPSHEOGI-UHFFFAOYSA-N
MW544.40 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate (PubChem CID 166070704) has the molecular formula C23H25IN6O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate
PubChem CID166070704
Molecular FormulaC23H25IN6O2
Molecular Weight544.40 g/mol
Exact Mass544.11
IUPAC Nametert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)c[nH]c3n2)CC1
InChIInChI=1S/C23H25IN6O2/c1-22(2,3)32-21(31)29-23(15-7-5-4-6-8-15)9-11-30(12-10-23)20-27-17(13-25)18-16(24)14-26-19(18)28-20/h4-8,14H,9-12H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyHELMBXMPSHEOGI-UHFFFAOYSA-N
XLogP4.45
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
CID 166070588
tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070591
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 169316758
[1-[3-(4-chloro-2-methylindazol-5-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl]carbamic acid
CID 175804955
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
(R)-N-[(1S)-1'-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166070698
[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate
CID 175339026
tert-butyl N-[(2R)-1'-(4-cyano-6-methylpyrimidin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]carbamate
CID 156806036
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate (CID 166070704) is tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)c[nH]c3n2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate?
The InChIKey is HELMBXMPSHEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN6O2/c1-22(2,3)32-21(31)29-23(15-7-5-4-6-8-15)9-11-30(12-10-23)20-27-17(13-25)18-16(24)14-26-19(18)28-20/h4-8,14H,9-12H2,1-3H3,(H,29,31)(H,26,27,28).
What are the key properties of tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate has a molecular weight of 544.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 166070704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).