4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C27H33F2N9O2 — CID 138487956

IUPAC4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)F)o5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C27H33F2N9O2/c1-27(2)19-22(34-26(27)39)31-15-32-23(19)38-12-7-16(8-13-38)20-17(30-9-14-37-10-3-4-11-37)5-6-18(33-20)24-35-36-25(40-24)21(28)29/h5-6,15-16,21,30H,3-4,7-14H2,1-2H3,(H,31,32,34,39)
InChIKeyCJROUFPGIGKBGZ-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.98
Rot. Bonds8

About 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487956) has the molecular formula C27H33F2N9O2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487956
Molecular FormulaC27H33F2N9O2
Molecular Weight553.62 g/mol
Exact Mass553.27
IUPAC Name4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)F)o5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C27H33F2N9O2/c1-27(2)19-22(34-26(27)39)31-15-32-23(19)38-12-7-16(8-13-38)20-17(30-9-14-37-10-3-4-11-37)5-6-18(33-20)24-35-36-25(40-24)21(28)29/h5-6,15-16,21,30H,3-4,7-14H2,1-2H3,(H,31,32,34,39)
InChIKeyCJROUFPGIGKBGZ-UHFFFAOYSA-N
XLogP3.98
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162214
4-[4-[3-[2-[tert-butyl(methyl)amino]ethylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162209
4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487936
5,5-dimethyl-4-[4-[3-[2-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487967
5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487973
4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-[2-(propan-2-ylamino)ethylamino]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487984
5,5-dimethyl-4-[4-[3-(pyrrolidin-2-ylmethylamino)-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487990
5-Methyl-4-[4-[6-(1,3-oxazol-2-yl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 138487948
2-[4-[4-[6-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-6-methylpyrimidin-5-yl]-2-methylpropanamide
CID 132162075
4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162206
4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162208
tert-butyl (2S)-2-[[[2-[1-[7-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 138487978

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487956) is 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)F)o5)ccc4NCCN4CCCC4)CC3)c21.
What is the InChIKey of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CJROUFPGIGKBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9O2/c1-27(2)19-22(34-26(27)39)31-15-32-23(19)38-12-7-16(8-13-38)20-17(30-9-14-37-10-3-4-11-37)5-6-18(33-20)24-35-36-25(40-24)21(28)29/h5-6,15-16,21,30H,3-4,7-14H2,1-2H3,(H,31,32,34,39).
What are the key properties of 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 553.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).