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

C19H17IN6O2 — CID 175385379

IUPAC[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate
SMILESN#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3)CC2)nc2[nH]cc(I)c12
InChIInChI=1S/C19H17IN6O2/c20-13-11-23-16-15(13)14(10-21)24-18(25-16)26-8-6-19(7-9-26,28-17(22)27)12-4-2-1-3-5-12/h1-5,11H,6-9H2,(H2,22,27)(H,23,24,25)
InChIKeyOARCUCGFLKKPCO-UHFFFAOYSA-N
MW488.29 g/mol
LogP3.03
Rot. Bonds3

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

[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate (PubChem CID 175385379) has the molecular formula C19H17IN6O2 and a molecular weight of 488.29 g/mol. Its IUPAC name is [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate
PubChem CID175385379
Molecular FormulaC19H17IN6O2
Molecular Weight488.29 g/mol
Exact Mass488.05
IUPAC Name[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate
SMILESN#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3)CC2)nc2[nH]cc(I)c12
InChIInChI=1S/C19H17IN6O2/c20-13-11-23-16-15(13)14(10-21)24-18(25-16)26-8-6-19(7-9-26,28-17(22)27)12-4-2-1-3-5-12/h1-5,11H,6-9H2,(H2,22,27)(H,23,24,25)
InChIKeyOARCUCGFLKKPCO-UHFFFAOYSA-N
XLogP3.03
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 53.03
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

6-(4-methoxy-4-phenylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 56909493
benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 25020091
2-phenoxy-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 68667912
benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate
CID 70853681
(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate
CID 123767591
benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 130402641
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidine-1-carboxylate
CID 161778397
[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate
CID 175339034
5-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 126840914
4-[(7H-Pyrrolo[2,3-d]pyrimidin-4-ylamino)-methyl]-piperidine-1-carboxylic acid benzyl ester
CID 9947267
[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate
CID 25012787
Benzyl 4-(4-(4-(3-(cyanomethyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazine-1-carboxylate
CID 46871486

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate?
The IUPAC name of [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate (CID 175385379) is [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate.
What is the SMILES notation for [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate?
The canonical SMILES for [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate is N#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3)CC2)nc2[nH]cc(I)c12.
What is the InChIKey of [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate?
The InChIKey is OARCUCGFLKKPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN6O2/c20-13-11-23-16-15(13)14(10-21)24-18(25-16)26-8-6-19(7-9-26,28-17(22)27)12-4-2-1-3-5-12/h1-5,11H,6-9H2,(H2,22,27)(H,23,24,25).
What are the key properties of [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate?
[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate has a molecular weight of 488.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate is sourced from PubChem (CID 175385379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).