7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane

C31H53N5 — CID 167650910

IUPAC7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane
SMILESCC.CC.CC.CC.[2H]CN1CCN(C2CCC(n3cc(-c4ccccc4)c4cncnc43)CC2)CC1
InChIInChI=1S/C23H29N5.4C2H6/c1-26-11-13-27(14-12-26)19-7-9-20(10-8-19)28-16-22(18-5-3-2-4-6-18)21-15-24-17-25-23(21)28;4*1-2/h2-6,15-17,19-20H,7-14H2,1H3;4*1-2H3/i1D;;;;
InChIKeyQOHUCQHKADKGRD-DVMMRAMLSA-N
MW496.81 g/mol
LogP7.93
Rot. Bonds4

About 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane

7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane (PubChem CID 167650910) has the molecular formula C31H53N5 and a molecular weight of 496.81 g/mol. Its IUPAC name is 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane.

Molecular Properties

Compound Name7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane
PubChem CID167650910
Molecular FormulaC31H53N5
Molecular Weight496.81 g/mol
Exact Mass496.44
IUPAC Name7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane
SMILESCC.CC.CC.CC.[2H]CN1CCN(C2CCC(n3cc(-c4ccccc4)c4cncnc43)CC2)CC1
InChIInChI=1S/C23H29N5.4C2H6/c1-26-11-13-27(14-12-26)19-7-9-20(10-8-19)28-16-22(18-5-3-2-4-6-18)21-15-24-17-25-23(21)28;4*1-2/h2-6,15-17,19-20H,7-14H2,1H3;4*1-2H3/i1D;;;;
InChIKeyQOHUCQHKADKGRD-DVMMRAMLSA-N
XLogP7.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane?
The IUPAC name of 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane (CID 167650910) is 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane.
What is the SMILES notation for 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane?
The canonical SMILES for 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane is CC.CC.CC.CC.[2H]CN1CCN(C2CCC(n3cc(-c4ccccc4)c4cncnc43)CC2)CC1.
What is the InChIKey of 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane?
The InChIKey is QOHUCQHKADKGRD-DVMMRAMLSA-N. The full InChI is InChI=1S/C23H29N5.4C2H6/c1-26-11-13-27(14-12-26)19-7-9-20(10-8-19)28-16-22(18-5-3-2-4-6-18)21-15-24-17-25-23(21)28;4*1-2/h2-6,15-17,19-20H,7-14H2,1H3;4*1-2H3/i1D;;;;.
What are the key properties of 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane?
7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane has a molecular weight of 496.81 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(deuteriomethyl)piperazin-1-yl]cyclohexyl]-5-phenylpyrrolo[2,3-d]pyrimidine;ethane is sourced from PubChem (CID 167650910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).