4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C25H29N5O2 — CID 126657582

IUPAC4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2nc(C#N)nc3c2ccn3C2CCOC2)ccc1OCCC1CCNCC1
InChIInChI=1S/C25H29N5O2/c1-17-14-19(2-3-22(17)32-13-7-18-4-9-27-10-5-18)24-21-6-11-30(20-8-12-31-16-20)25(21)29-23(15-26)28-24/h2-3,6,11,14,18,20,27H,4-5,7-10,12-13,16H2,1H3
InChIKeyAOYWVANOIKBLOQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.01
Rot. Bonds6

About 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 126657582) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID126657582
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2nc(C#N)nc3c2ccn3C2CCOC2)ccc1OCCC1CCNCC1
InChIInChI=1S/C25H29N5O2/c1-17-14-19(2-3-22(17)32-13-7-18-4-9-27-10-5-18)24-21-6-11-30(20-8-12-31-16-20)25(21)29-23(15-26)28-24/h2-3,6,11,14,18,20,27H,4-5,7-10,12-13,16H2,1H3
InChIKeyAOYWVANOIKBLOQ-UHFFFAOYSA-N
XLogP4.01
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053222
4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 157196817
4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118054243
2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
CID 130412450
tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 118053087
7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053286
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 118047289
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 118053183
6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 86643519

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 126657582) is 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is Cc1cc(-c2nc(C#N)nc3c2ccn3C2CCOC2)ccc1OCCC1CCNCC1.
What is the InChIKey of 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is AOYWVANOIKBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17-14-19(2-3-22(17)32-13-7-18-4-9-27-10-5-18)24-21-6-11-30(20-8-12-31-16-20)25(21)29-23(15-26)28-24/h2-3,6,11,14,18,20,27H,4-5,7-10,12-13,16H2,1H3.
What are the key properties of 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 126657582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).