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

C26H30F3N9O2 — CID 138487989

IUPAC5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NC[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C26H30F3N9O2/c1-25(2)18-20(35-23(25)39)32-13-33-21(18)38-10-7-14(8-11-38)19-16(31-12-15-4-3-9-30-15)5-6-17(34-19)22-36-37-24(40-22)26(27,28)29/h5-6,13-15,30-31H,3-4,7-12H2,1-2H3,(H,32,33,35,39)/t15-/m0/s1
InChIKeyZZMROTDWVPXWJA-HNNXBMFYSA-N
MW557.58 g/mol
LogP3.72
Rot. Bonds6

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

5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487989) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487989
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC Name5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NC[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C26H30F3N9O2/c1-25(2)18-20(35-23(25)39)32-13-33-21(18)38-10-7-14(8-11-38)19-16(31-12-15-4-3-9-30-15)5-6-17(34-19)22-36-37-24(40-22)26(27,28)29/h5-6,13-15,30-31H,3-4,7-12H2,1-2H3,(H,32,33,35,39)/t15-/m0/s1
InChIKeyZZMROTDWVPXWJA-HNNXBMFYSA-N
XLogP3.72
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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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
4-[4-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-(2-pyrrolidin-1-ylethylamino)pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487956
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487989) is 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NC[C@@H]4CCCN4)CC3)c21.
What is the InChIKey of 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZZMROTDWVPXWJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-25(2)18-20(35-23(25)39)32-13-33-21(18)38-10-7-14(8-11-38)19-16(31-12-15-4-3-9-30-15)5-6-17(34-19)22-36-37-24(40-22)26(27,28)29/h5-6,13-15,30-31H,3-4,7-12H2,1-2H3,(H,32,33,35,39)/t15-/m0/s1.
What are the key properties of 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 557.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[4-[3-[[(2S)-pyrrolidin-2-yl]methylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).