N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C30H35FN6O2 — CID 68566183

IUPACN-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccc(F)cc3)OC3CCNCC3)cc12
InChIInChI=1S/C30H35FN6O2/c1-20(38)33-17-18-34-29-25-19-26(35-30(25)37-28(36-29)22-5-3-2-4-6-22)27(39-24-13-15-32-16-14-24)12-9-21-7-10-23(31)11-8-21/h2-8,10-11,19,24,27,32H,9,12-18H2,1H3,(H,33,38)(H2,34,35,36,37)
InChIKeyYQLOALLDWJOSPN-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.75
Rot. Bonds11

About N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68566183) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68566183
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC NameN-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccc(F)cc3)OC3CCNCC3)cc12
InChIInChI=1S/C30H35FN6O2/c1-20(38)33-17-18-34-29-25-19-26(35-30(25)37-28(36-29)22-5-3-2-4-6-22)27(39-24-13-15-32-16-14-24)12-9-21-7-10-23(31)11-8-21/h2-8,10-11,19,24,27,32H,9,12-18H2,1H3,(H,33,38)(H2,34,35,36,37)
InChIKeyYQLOALLDWJOSPN-UHFFFAOYSA-N
XLogP4.75
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68566183) is N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccc(F)cc3)OC3CCNCC3)cc12.
What is the InChIKey of N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is YQLOALLDWJOSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-20(38)33-17-18-34-29-25-19-26(35-30(25)37-28(36-29)22-5-3-2-4-6-22)27(39-24-13-15-32-16-14-24)12-9-21-7-10-23(31)11-8-21/h2-8,10-11,19,24,27,32H,9,12-18H2,1H3,(H,33,38)(H2,34,35,36,37).
What are the key properties of N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 530.65 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[3-(4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68566183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).