6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C29H35N5O2 — CID 44568307

IUPAC6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIInChI=1S/C29H35N5O2/c1-21(35)33-14-12-24(13-15-33)23-7-9-27(10-8-23)36-20-26-17-25-19-31-28(18-30)32-29(25)34(26)16-11-22-5-3-2-4-6-22/h7-10,17,19,22,24H,2-6,11-16,20H2,1H3
InChIKeyHPPVOXSDPRVDMT-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.58
Rot. Bonds7

About 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568307) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568307
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIInChI=1S/C29H35N5O2/c1-21(35)33-14-12-24(13-15-33)23-7-9-27(10-8-23)36-20-26-17-25-19-31-28(18-30)32-29(25)34(26)16-11-22-5-3-2-4-6-22/h7-10,17,19,22,24H,2-6,11-16,20H2,1H3
InChIKeyHPPVOXSDPRVDMT-UHFFFAOYSA-N
XLogP5.58
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568307) is 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1.
What is the InChIKey of 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is HPPVOXSDPRVDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-21(35)33-14-12-24(13-15-33)23-7-9-27(10-8-23)36-20-26-17-25-19-31-28(18-30)32-29(25)34(26)16-11-22-5-3-2-4-6-22/h7-10,17,19,22,24H,2-6,11-16,20H2,1H3.
What are the key properties of 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 485.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-acetylpiperidin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).