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

C27H32F3N9O2 — CID 138487973

IUPAC5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nc(C(F)(F)F)no5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C27H32F3N9O2/c1-26(2)19-21(35-25(26)40)32-15-33-22(19)39-12-7-16(8-13-39)20-17(31-9-14-38-10-3-4-11-38)5-6-18(34-20)23-36-24(37-41-23)27(28,29)30/h5-6,15-16,31H,3-4,7-14H2,1-2H3,(H,32,33,35,40)
InChIKeyAXONTVKFBHBALT-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.06
Rot. Bonds7

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

5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487973) has the molecular formula C27H32F3N9O2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487973
Molecular FormulaC27H32F3N9O2
Molecular Weight571.61 g/mol
Exact Mass571.26
IUPAC Name5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nc(C(F)(F)F)no5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C27H32F3N9O2/c1-26(2)19-21(35-25(26)40)32-15-33-22(19)39-12-7-16(8-13-39)20-17(31-9-14-38-10-3-4-11-38)5-6-18(34-20)23-36-24(37-41-23)27(28,29)30/h5-6,15-16,31H,3-4,7-14H2,1-2H3,(H,32,33,35,40)
InChIKeyAXONTVKFBHBALT-UHFFFAOYSA-N
XLogP4.06
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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
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-(propan-2-ylamino)ethylamino]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487976
4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487982
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
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)-1H-imidazole-2-carboxamide
CID 136341045
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487973) is 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-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-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nc(C(F)(F)F)no5)ccc4NCCN4CCCC4)CC3)c21.
What is the InChIKey of 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AXONTVKFBHBALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O2/c1-26(2)19-21(35-25(26)40)32-15-33-22(19)39-12-7-16(8-13-39)20-17(31-9-14-38-10-3-4-11-38)5-6-18(34-20)23-36-24(37-41-23)27(28,29)30/h5-6,15-16,31H,3-4,7-14H2,1-2H3,(H,32,33,35,40).
What are the key properties of 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 571.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[4-[3-(2-pyrrolidin-1-ylethylamino)-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).