1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one

C27H27ClFN5O2 — CID 158543600

IUPAC1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
SMILESCC(F)Oc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C27H27ClFN5O2/c1-18(29)36-22-4-2-3-19(15-22)5-10-25(35)33-11-13-34(14-12-33)27-23-16-24(32-26(23)30-17-31-27)20-6-8-21(28)9-7-20/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,30,31,32)
InChIKeyRSUSCPJPMYJFJZ-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.25
Rot. Bonds7

About 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one

1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one (PubChem CID 158543600) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
PubChem CID158543600
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
SMILESCC(F)Oc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C27H27ClFN5O2/c1-18(29)36-22-4-2-3-19(15-22)5-10-25(35)33-11-13-34(14-12-33)27-23-16-24(32-26(23)30-17-31-27)20-6-8-21(28)9-7-20/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,30,31,32)
InChIKeyRSUSCPJPMYJFJZ-UHFFFAOYSA-N
XLogP5.25
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one with MolForge

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 158584684
3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 161384915
N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 160909800
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(1-fluoroethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 160994261
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115104
6-(4-phenylmethoxyphenyl)-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 165390866
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87046447
4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 175937711
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one (CID 158543600) is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one is CC(F)Oc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one?
The InChIKey is RSUSCPJPMYJFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-18(29)36-22-4-2-3-19(15-22)5-10-25(35)33-11-13-34(14-12-33)27-23-16-24(32-26(23)30-17-31-27)20-6-8-21(28)9-7-20/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one?
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one has a molecular weight of 508.00 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one is sourced from PubChem (CID 158543600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).